1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene

C58H38 — CID 59391253

IUPAC1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C58H38/c1-5-13-39(14-6-1)42-21-27-46(28-22-42)54-37-53(45-19-11-4-12-20-45)49-33-34-51-55(47-29-23-43(24-30-47)40-15-7-2-8-16-40)38-56(52-36-35-50(54)57(49)58(51)52)48-31-25-44(26-32-48)41-17-9-3-10-18-41/h1-38H
InChIKeyLTKNCNBMHUNUBI-UHFFFAOYSA-N
MW734.94 g/mol
LogP16.25
Rot. Bonds7

About 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene

1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene (PubChem CID 59391253) has the molecular formula C58H38 and a molecular weight of 734.94 g/mol. Its IUPAC name is 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene.

Molecular Properties

Compound Name1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
PubChem CID59391253
Molecular FormulaC58H38
Molecular Weight734.94 g/mol
Exact Mass734.30
IUPAC Name1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C58H38/c1-5-13-39(14-6-1)42-21-27-46(28-22-42)54-37-53(45-19-11-4-12-20-45)49-33-34-51-55(47-29-23-43(24-30-47)40-15-7-2-8-16-40)38-56(52-36-35-50(54)57(49)58(51)52)48-31-25-44(26-32-48)41-17-9-3-10-18-41/h1-38H
InChIKeyLTKNCNBMHUNUBI-UHFFFAOYSA-N
XLogP16.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 516.25
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(3-phenylphenyl)pyrene
CID 59391073
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1-(4-fluorophenyl)-3,6,8-triphenylpyrene
CID 59391144
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
CID 59993828
1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
CID 140589968
trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
CID 59391113
1,6-dinaphthalen-2-yl-3,8-bis(3-phenylphenyl)pyrene
CID 59391099
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene?
The IUPAC name of 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene (CID 59391253) is 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene.
What is the SMILES notation for 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene?
The canonical SMILES for 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene is c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c56)cc2)cc1.
What is the InChIKey of 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene?
The InChIKey is LTKNCNBMHUNUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38/c1-5-13-39(14-6-1)42-21-27-46(28-22-42)54-37-53(45-19-11-4-12-20-45)49-33-34-51-55(47-29-23-43(24-30-47)40-15-7-2-8-16-40)38-56(52-36-35-50(54)57(49)58(51)52)48-31-25-44(26-32-48)41-17-9-3-10-18-41/h1-38H.
What are the key properties of 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene?
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene has a molecular weight of 734.94 g/mol, XLogP of 16.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene is sourced from PubChem (CID 59391253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).