benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene

C88H62 — CID 165101849

IUPACbenzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccccc1
InChIInChI=1S/C42H30.C40H26.C6H6/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33;1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;1-2-4-6-5-3-1/h1-30H;1-26H;1-6H
InChIKeyYLSCJJHQYZJGIG-UHFFFAOYSA-N
MW1119.46 g/mol
LogP24.63
Rot. Bonds10

About benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene

benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene (PubChem CID 165101849) has the molecular formula C88H62 and a molecular weight of 1119.46 g/mol. Its IUPAC name is benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene.

Molecular Properties

Compound Namebenzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
PubChem CID165101849
Molecular FormulaC88H62
Molecular Weight1119.46 g/mol
Exact Mass1118.49
IUPAC Namebenzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccccc1
InChIInChI=1S/C42H30.C40H26.C6H6/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33;1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;1-2-4-6-5-3-1/h1-30H;1-26H;1-6H
InChIKeyYLSCJJHQYZJGIG-UHFFFAOYSA-N
XLogP24.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.46
LogP ≤ 524.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
1-(2,3,4,5,6-pentakis-phenylphenyl)-8-(2,3,4,5-tetraphenylphenyl)-3-(2,3,4,6-tetraphenylphenyl)-6-(2,3,5,6-tetraphenylphenyl)pyrene
CID 59806773
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
CID 59993828
1-(4-fluorophenyl)-3,6,8-triphenylpyrene
CID 59391144
9,12,18,22-tetraphenylhexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 58738515
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228

Frequently Asked Questions

What is the IUPAC name of benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene?
The IUPAC name of benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene (CID 165101849) is benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene.
What is the SMILES notation for benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene?
The canonical SMILES for benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccccc1.
What is the InChIKey of benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene?
The InChIKey is YLSCJJHQYZJGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30.C40H26.C6H6/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33;1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;1-2-4-6-5-3-1/h1-30H;1-26H;1-6H.
What are the key properties of benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene?
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene has a molecular weight of 1119.46 g/mol, XLogP of 24.63, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene is sourced from PubChem (CID 165101849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).