1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene

C56H34 — CID 123971981

IUPAC1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)c4ccc5ccc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C56H34/c1-2-12-35(13-3-1)36-22-24-37(25-23-36)51-34-54(53-33-40-15-5-7-17-42(40)44-19-9-11-21-46(44)53)50-29-27-38-26-28-47(48-30-31-49(51)56(50)55(38)48)52-32-39-14-4-6-16-41(39)43-18-8-10-20-45(43)52/h1-34H
InChIKeyWXOHWWQXZRFYGK-UHFFFAOYSA-N
MW706.89 g/mol
LogP15.86
Rot. Bonds4

About 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene

1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene (PubChem CID 123971981) has the molecular formula C56H34 and a molecular weight of 706.89 g/mol. Its IUPAC name is 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene.

Molecular Properties

Compound Name1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
PubChem CID123971981
Molecular FormulaC56H34
Molecular Weight706.89 g/mol
Exact Mass706.27
IUPAC Name1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)c4ccc5ccc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C56H34/c1-2-12-35(13-3-1)36-22-24-37(25-23-36)51-34-54(53-33-40-15-5-7-17-42(40)44-19-9-11-21-46(44)53)50-29-27-38-26-28-47(48-30-31-49(51)56(50)55(38)48)52-32-39-14-4-6-16-41(39)43-18-8-10-20-45(43)52/h1-34H
InChIKeyWXOHWWQXZRFYGK-UHFFFAOYSA-N
XLogP15.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
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;3-(3-naphthalen-2-ylphenyl)-1,6-bis(2-phenylphenyl)pyrene;3-(4-naphthalen-2-ylphenyl)-1,6-bis(2-phenylphenyl)pyrene
CID 161048400
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
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-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
CID 140589968
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
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790

Frequently Asked Questions

What is the IUPAC name of 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene?
The IUPAC name of 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene (CID 123971981) is 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene.
What is the SMILES notation for 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene?
The canonical SMILES for 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene is c1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)c4ccc5ccc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1.
What is the InChIKey of 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene?
The InChIKey is WXOHWWQXZRFYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34/c1-2-12-35(13-3-1)36-22-24-37(25-23-36)51-34-54(53-33-40-15-5-7-17-42(40)44-19-9-11-21-46(44)53)50-29-27-38-26-28-47(48-30-31-49(51)56(50)55(38)48)52-32-39-14-4-6-16-41(39)43-18-8-10-20-45(43)52/h1-34H.
What are the key properties of 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene?
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene has a molecular weight of 706.89 g/mol, XLogP of 15.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene is sourced from PubChem (CID 123971981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).