1,6-dinaphthalen-1-yl-3,8-diphenylpyrene

C48H30 — CID 59391123

IUPAC1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4c(-c5ccccc5)cc(-c5cccc6ccccc56)c5ccc2c3c45)cc1
InChIInChI=1S/C48H30/c1-3-13-33(14-4-1)43-29-45(37-23-11-19-31-17-7-9-21-35(31)37)41-28-26-40-44(34-15-5-2-6-16-34)30-46(42-27-25-39(43)47(41)48(40)42)38-24-12-20-32-18-8-10-22-36(32)38/h1-30H
InChIKeyLIZKCDZATLPRRQ-UHFFFAOYSA-N
MW606.77 g/mol
LogP13.56
Rot. Bonds4

About 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene

1,6-dinaphthalen-1-yl-3,8-diphenylpyrene (PubChem CID 59391123) has the molecular formula C48H30 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene.

Molecular Properties

Compound Name1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
PubChem CID59391123
Molecular FormulaC48H30
Molecular Weight606.77 g/mol
Exact Mass606.23
IUPAC Name1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4c(-c5ccccc5)cc(-c5cccc6ccccc56)c5ccc2c3c45)cc1
InChIInChI=1S/C48H30/c1-3-13-33(14-4-1)43-29-45(37-23-11-19-31-17-7-9-21-35(31)37)41-28-26-40-44(34-15-5-2-6-16-34)30-46(42-27-25-39(43)47(41)48(40)42)38-24-12-20-32-18-8-10-22-36(32)38/h1-30H
InChIKeyLIZKCDZATLPRRQ-UHFFFAOYSA-N
XLogP13.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 513.56
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

1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
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
1,6-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(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221

Frequently Asked Questions

What is the IUPAC name of 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene?
The IUPAC name of 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene (CID 59391123) is 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene.
What is the SMILES notation for 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene?
The canonical SMILES for 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene is c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4c(-c5ccccc5)cc(-c5cccc6ccccc56)c5ccc2c3c45)cc1.
What is the InChIKey of 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene?
The InChIKey is LIZKCDZATLPRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30/c1-3-13-33(14-4-1)43-29-45(37-23-11-19-31-17-7-9-21-35(31)37)41-28-26-40-44(34-15-5-2-6-16-34)30-46(42-27-25-39(43)47(41)48(40)42)38-24-12-20-32-18-8-10-22-36(32)38/h1-30H.
What are the key properties of 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene?
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene has a molecular weight of 606.77 g/mol, XLogP of 13.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dinaphthalen-1-yl-3,8-diphenylpyrene is sourced from PubChem (CID 59391123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).