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Aromatic building blocks

Circumpyrene

Also known as dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene, Pentapheno[2,1,14,13,12,11-defghijkl]pyreno[2,1,10,9,8,7-pqrstuv]pentaphene

CAS 77968-44-6Formula C42H16Molar mass 520.59 g/mol
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Circumpyrene chemical structure, C42H16, CAS 77968-44-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
77968-44-6
Formula
C42H16
Molar mass
520.59 g/mol
HS code
290290
Category
Aromatic building blocks

What is Circumpyrene?

Plain description, key identifiers and synonyms

Circumpyrene is an ortho- and peri-fused polycyclic arene.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4(42),5,7,9(34),10,12,14(31),15,17(30),18,20,22(27),23,25(41),26(39),28,32,35,37-henicosaene
CAS number
77968-44-6
Molecular formula
C42H16
InChIKey
QYQKNXGEKCVVCL-UHFFFAOYSA-N
InChI
InChI=1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H
SMILES (canonical and isomeric)
C1=CC2=CC3=C4C5=C(C=C3)C=C6C=CC7=C8C6=C5C9=C3C4=C2C2=C1C=CC1=CC4=C(C3=C12)C1=C(C=C4)C=C(C8=C19)C=C7

Synonyms

  • dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene
  • Pentapheno[2,1,14,13,12,11-defghijkl]pyreno[2,1,10,9,8,7-pqrstuv]pentaphene

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
520.59 g/molcalc.
Exact mass
520.1252 Dacalc.
LogP (octanol/water)
12.18calc.
Topological polar surface area
0 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
0calc.
Rotatable bonds
0calc.
Heavy atoms
42calc.
Rings
14calc.
Aromatic rings
14calc.
Fraction sp3 carbons
0calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34

c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34

14 rings, 42 atoms. This chemical is the scaffold itself.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Circumpyrene suppliers

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Circumpyrene price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Circumpyrene is traded under.

HS 2902.90Indicative HS code

Cyclic hydrocarbons, other

World exports in 2024
$612M
−6.1% vs 2023, imports $670M
2019 to 2024
Top exporters
  1. China28.0%
  2. Germany13.9%
  3. India * partner reported12.6%
Top importers
  1. Germany11.1%
  2. United States10.6%
  3. South Korea8.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Circumpyrene is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Circumpyrene, based on the data on this page

What is Circumpyrene?

Circumpyrene is an ortho- and peri-fused polycyclic arene.

What is the CAS number of Circumpyrene?

The CAS registry number of Circumpyrene is 77968-44-6.

What is the molecular formula and weight of Circumpyrene?

The molecular formula of Circumpyrene is C42H16 and its molar mass is 520.59 g/mol.

What is Circumpyrene used for?

Known uses and roles of Circumpyrene include building blocks in research and laboratory.

Is Circumpyrene hazardous?

No GHS hazard classification for Circumpyrene is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Circumpyrene?

Circumpyrene is usually classified under HS code 290290 (Cyclic hydrocarbons, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Circumpyrene?

Post a free request on CompoundList and suppliers of Circumpyrene will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Circumpyrene?

Suppliers quote Circumpyrene on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Circumpyrene

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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