1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene

C60H38 — CID 170778813

IUPAC1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5ccccc5c4)c3)c3ccc4c(-c5ccccc5)cc(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccc2c3c45)cc1
InChIInChI=1S/C60H38/c1-3-15-41(16-4-1)55-37-57(49-23-11-21-45(35-49)47-27-25-39-13-7-9-19-43(39)33-47)53-32-30-52-56(42-17-5-2-6-18-42)38-58(54-31-29-51(55)59(53)60(52)54)50-24-12-22-46(36-50)48-28-26-40-14-8-10-20-44(40)34-48/h1-38H
InChIKeyJBEQWGMVAPGWQY-UHFFFAOYSA-N
MW758.96 g/mol
LogP16.89
Rot. Bonds6

About 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene

1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene (PubChem CID 170778813) has the molecular formula C60H38 and a molecular weight of 758.96 g/mol. Its IUPAC name is 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene.

Molecular Properties

Compound Name1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
PubChem CID170778813
Molecular FormulaC60H38
Molecular Weight758.96 g/mol
Exact Mass758.30
IUPAC Name1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5ccccc5c4)c3)c3ccc4c(-c5ccccc5)cc(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccc2c3c45)cc1
InChIInChI=1S/C60H38/c1-3-15-41(16-4-1)55-37-57(49-23-11-21-45(35-49)47-27-25-39-13-7-9-19-43(39)33-47)53-32-30-52-56(42-17-5-2-6-18-42)38-58(54-31-29-51(55)59(53)60(52)54)50-24-12-22-46(36-50)48-28-26-40-14-8-10-20-44(40)34-48/h1-38H
InChIKeyJBEQWGMVAPGWQY-UHFFFAOYSA-N
XLogP16.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 516.89
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

1,6-dinaphthalen-2-yl-3,8-bis(3-phenylphenyl)pyrene
CID 59391099
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(3-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 157103294
1,6-dinaphthalen-2-yl-3-phenyl-8-(2-phenylphenyl)pyrene
CID 59793090
1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
CID 161370892
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene;1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(4-phenylphenyl)pyrene;1,6-dinaphthalen-2-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 159827500
7-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-9-phenylphenanthrene
CID 59638660
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1-naphthalen-1-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-naphthalen-2-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 160835629
1,6-dinaphthalen-2-yl-3,8-diphenylpyrene;1-naphthalen-1-yl-6-naphthalen-2-yl-8-phenyl-3-(2-phenylphenyl)pyrene;1-naphthalen-1-yl-8-(4-naphthalen-1-ylphenyl)pyrene
CID 158032644

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene?
The IUPAC name of 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene (CID 170778813) is 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene.
What is the SMILES notation for 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene?
The canonical SMILES for 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene is c1ccc(-c2cc(-c3cccc(-c4ccc5ccccc5c4)c3)c3ccc4c(-c5ccccc5)cc(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccc2c3c45)cc1.
What is the InChIKey of 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene?
The InChIKey is JBEQWGMVAPGWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38/c1-3-15-41(16-4-1)55-37-57(49-23-11-21-45(35-49)47-27-25-39-13-7-9-19-43(39)33-47)53-32-30-52-56(42-17-5-2-6-18-42)38-58(54-31-29-51(55)59(53)60(52)54)50-24-12-22-46(36-50)48-28-26-40-14-8-10-20-44(40)34-48/h1-38H.
What are the key properties of 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene?
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene has a molecular weight of 758.96 g/mol, XLogP of 16.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene is sourced from PubChem (CID 170778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).