1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene

C76H46 — CID 170778790

IUPAC1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3ccc4c(-c5cccc6ccccc56)cc5ccccc5c4c3)c3ccc4c(-c5ccccc5)cc(-c5ccc6c(-c7cccc8ccccc78)cc7ccccc7c6c5)c5ccc2c3c45)cc1
InChIInChI=1S/C76H46/c1-3-17-49(18-4-1)67-45-69(53-33-35-61-71(43-53)57-29-13-9-23-51(57)41-73(61)59-31-15-25-47-21-7-11-27-55(47)59)65-40-38-64-68(50-19-5-2-6-20-50)46-70(66-39-37-63(67)75(65)76(64)66)54-34-36-62-72(44-54)58-30-14-10-24-52(58)42-74(62)60-32-16-26-48-22-8-12-28-56(48)60/h1-46H
InChIKeyGXJVNYDNOKZLNN-UHFFFAOYSA-N
MW959.20 g/mol
LogP21.51
Rot. Bonds6

About 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene

1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene (PubChem CID 170778790) has the molecular formula C76H46 and a molecular weight of 959.20 g/mol. Its IUPAC name is 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene.

Molecular Properties

Compound Name1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
PubChem CID170778790
Molecular FormulaC76H46
Molecular Weight959.20 g/mol
Exact Mass958.36
IUPAC Name1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
SMILESc1ccc(-c2cc(-c3ccc4c(-c5cccc6ccccc56)cc5ccccc5c4c3)c3ccc4c(-c5ccccc5)cc(-c5ccc6c(-c7cccc8ccccc78)cc7ccccc7c6c5)c5ccc2c3c45)cc1
InChIInChI=1S/C76H46/c1-3-17-49(18-4-1)67-45-69(53-33-35-61-71(43-53)57-29-13-9-23-51(57)41-73(61)59-31-15-25-47-21-7-11-27-55(47)59)65-40-38-64-68(50-19-5-2-6-20-50)46-70(66-39-37-63(67)75(65)76(64)66)54-34-36-62-72(44-54)58-30-14-10-24-52(58)42-74(62)60-32-16-26-48-22-8-12-28-56(48)60/h1-46H
InChIKeyGXJVNYDNOKZLNN-UHFFFAOYSA-N
XLogP21.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.20
LogP ≤ 521.51
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-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
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
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-dinaphthalen-1-yl-3-naphthalen-2-ylpyrene;1,6-dinaphthalen-1-yl-3-phenanthren-9-ylpyrene;1,6-dinaphthalen-1-yl-3-(2-phenylphenyl)pyrene;3-(3-naphthalen-2-ylphenyl)-1,6-bis(2-phenylphenyl)pyrene;3-(4-naphthalen-2-ylphenyl)-1,6-bis(2-phenylphenyl)pyrene
CID 161048400
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
1,6-dinaphthalen-1-yl-3-naphthalen-2-ylpyrene;1,6-dinaphthalen-1-yl-3-phenanthren-9-ylpyrene;1,6-dinaphthalen-1-yl-3-(2-phenylphenyl)pyrene;1,6-dinaphthalen-1-yl-3-(3-phenylphenyl)pyrene;1,6-diphenyl-3-(4-phenylphenyl)pyrene
CID 159825914
1,6-diphenyl-3-(2-phenylphenyl)pyrene;1,6-diphenyl-3-(3-phenylphenyl)pyrene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;3-phenanthren-9-yl-1,6-diphenylpyrene
CID 160969963
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
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(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene?
The IUPAC name of 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene (CID 170778790) is 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene.
What is the SMILES notation for 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene?
The canonical SMILES for 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene is c1ccc(-c2cc(-c3ccc4c(-c5cccc6ccccc56)cc5ccccc5c4c3)c3ccc4c(-c5ccccc5)cc(-c5ccc6c(-c7cccc8ccccc78)cc7ccccc7c6c5)c5ccc2c3c45)cc1.
What is the InChIKey of 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene?
The InChIKey is GXJVNYDNOKZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46/c1-3-17-49(18-4-1)67-45-69(53-33-35-61-71(43-53)57-29-13-9-23-51(57)41-73(61)59-31-15-25-47-21-7-11-27-55(47)59)65-40-38-64-68(50-19-5-2-6-20-50)46-70(66-39-37-63(67)75(65)76(64)66)54-34-36-62-72(44-54)58-30-14-10-24-52(58)42-74(62)60-32-16-26-48-22-8-12-28-56(48)60/h1-46H.
What are the key properties of 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene?
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene has a molecular weight of 959.20 g/mol, XLogP of 21.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene is sourced from PubChem (CID 170778790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).