4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene

C40H32 — CID 59500798

IUPAC4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene
SMILESc1ccc(-c2cccc(-c3cc4c5c(c(-c6cccc(-c7ccccc7)c6)cc6c5c3CCC6)CCC4)c2)cc1
InChIInChI=1S/C40H32/c1-3-11-27(12-4-1)29-15-7-17-31(23-29)37-25-33-19-10-22-36-38(26-34-20-9-21-35(37)39(34)40(33)36)32-18-8-16-30(24-32)28-13-5-2-6-14-28/h1-8,11-18,23-26H,9-10,19-22H2
InChIKeyQBRNJHQLHKMGAW-UHFFFAOYSA-N
MW512.70 g/mol
LogP10.49
Rot. Bonds4

About 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene

4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene (PubChem CID 59500798) has the molecular formula C40H32 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene.

Molecular Properties

Compound Name4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene
PubChem CID59500798
Molecular FormulaC40H32
Molecular Weight512.70 g/mol
Exact Mass512.25
IUPAC Name4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene
SMILESc1ccc(-c2cccc(-c3cc4c5c(c(-c6cccc(-c7ccccc7)c6)cc6c5c3CCC6)CCC4)c2)cc1
InChIInChI=1S/C40H32/c1-3-11-27(12-4-1)29-15-7-17-31(23-29)37-25-33-19-10-22-36-38(26-34-20-9-21-35(37)39(34)40(33)36)32-18-8-16-30(24-32)28-13-5-2-6-14-28/h1-8,11-18,23-26H,9-10,19-22H2
InChIKeyQBRNJHQLHKMGAW-UHFFFAOYSA-N
XLogP10.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163494691
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CID 158704755
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
bis(1,3-diphenylbenzene);ethane
CID 144938975
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
2,3-diphenyl-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 14436619
ethane;1-methyl-2-(3-phenylphenyl)benzene
CID 142541189

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene?
The IUPAC name of 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene (CID 59500798) is 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene.
What is the SMILES notation for 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene?
The canonical SMILES for 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene is c1ccc(-c2cccc(-c3cc4c5c(c(-c6cccc(-c7ccccc7)c6)cc6c5c3CCC6)CCC4)c2)cc1.
What is the InChIKey of 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene?
The InChIKey is QBRNJHQLHKMGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32/c1-3-11-27(12-4-1)29-15-7-17-31(23-29)37-25-33-19-10-22-36-38(26-34-20-9-21-35(37)39(34)40(33)36)32-18-8-16-30(24-32)28-13-5-2-6-14-28/h1-8,11-18,23-26H,9-10,19-22H2.
What are the key properties of 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene?
4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene has a molecular weight of 512.70 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(3-phenylphenyl)-1,2,3,6,7,8-hexahydropyrene is sourced from PubChem (CID 59500798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).