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

C60H38 — CID 170778741

IUPAC1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c5ccc2c3c54)cc1
InChIInChI=1S/C60H38/c1-3-15-41(16-4-1)55-37-56(42-17-5-2-6-18-42)52-32-34-54-58(46-26-12-24-44(36-46)50-30-14-22-40-20-8-10-28-48(40)50)38-57(53-33-31-51(55)59(52)60(53)54)45-25-11-23-43(35-45)49-29-13-21-39-19-7-9-27-47(39)49/h1-38H
InChIKeyREGGOAVKAUJQQX-UHFFFAOYSA-N
MW758.96 g/mol
LogP16.89
Rot. Bonds6

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

1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene (PubChem CID 170778741) has the molecular formula C60H38 and a molecular weight of 758.96 g/mol. Its IUPAC name is 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene.

Molecular Properties

Compound Name1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
PubChem CID170778741
Molecular FormulaC60H38
Molecular Weight758.96 g/mol
Exact Mass758.30
IUPAC Name1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c5ccc2c3c54)cc1
InChIInChI=1S/C60H38/c1-3-15-41(16-4-1)55-37-56(42-17-5-2-6-18-42)52-32-34-54-58(46-26-12-24-44(36-46)50-30-14-22-40-20-8-10-28-48(40)50)38-57(53-33-31-51(55)59(52)60(53)54)45-25-11-23-43(35-45)49-29-13-21-39-19-7-9-27-47(39)49/h1-38H
InChIKeyREGGOAVKAUJQQX-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-1-yl-3,8-diphenylpyrene
CID 59391123
1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(2-phenylphenyl)pyrene;1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(3-phenylphenyl)pyrene;1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(4-phenylphenyl)pyrene
CID 159896209
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
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
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-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
2,3,4-tris(3-naphthalen-1-ylphenyl)-1,6,7-triphenylcyclopenta[a]indene
CID 159891346

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene?
The IUPAC name of 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene (CID 170778741) is 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene.
What is the SMILES notation for 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene?
The canonical SMILES for 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene?
The InChIKey is REGGOAVKAUJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38/c1-3-15-41(16-4-1)55-37-56(42-17-5-2-6-18-42)52-32-34-54-58(46-26-12-24-44(36-46)50-30-14-22-40-20-8-10-28-48(40)50)38-57(53-33-31-51(55)59(52)60(53)54)45-25-11-23-43(35-45)49-29-13-21-39-19-7-9-27-47(39)49/h1-38H.
What are the key properties of 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene?
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-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 1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene is sourced from PubChem (CID 170778741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).