3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene

C66H42 — CID 123229055

IUPAC3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
SMILESc1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C66H42/c1-3-15-43(16-4-1)45-27-31-47(32-28-45)51-20-9-11-23-54(51)58-37-35-49-36-38-60-63(56-25-12-10-21-52(56)48-33-29-46(30-34-48)44-17-5-2-6-18-44)42-64(61-40-39-59(58)65(49)66(60)61)62-41-50-19-7-8-22-53(50)55-24-13-14-26-57(55)62/h1-42H
InChIKeyUTNDLIFASUUNLL-UHFFFAOYSA-N
MW835.06 g/mol
LogP18.56
Rot. Bonds7

About 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene

3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene (PubChem CID 123229055) has the molecular formula C66H42 and a molecular weight of 835.06 g/mol. Its IUPAC name is 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
PubChem CID123229055
Molecular FormulaC66H42
Molecular Weight835.06 g/mol
Exact Mass834.33
IUPAC Name3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
SMILESc1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1
InChIInChI=1S/C66H42/c1-3-15-43(16-4-1)45-27-31-47(32-28-45)51-20-9-11-23-54(51)58-37-35-49-36-38-60-63(56-25-12-10-21-52(56)48-33-29-46(30-34-48)44-17-5-2-6-18-44)42-64(61-40-39-59(58)65(49)66(60)61)62-41-50-19-7-8-22-53(50)55-24-13-14-26-57(55)62/h1-42H
InChIKeyUTNDLIFASUUNLL-UHFFFAOYSA-N
XLogP18.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 518.56
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

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-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
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
1,6-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-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
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
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
1,6-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
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
The IUPAC name of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene (CID 123229055) is 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene.
What is the SMILES notation for 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
The canonical SMILES for 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene is c1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1.
What is the InChIKey of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
The InChIKey is UTNDLIFASUUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42/c1-3-15-43(16-4-1)45-27-31-47(32-28-45)51-20-9-11-23-54(51)58-37-35-49-36-38-60-63(56-25-12-10-21-52(56)48-33-29-46(30-34-48)44-17-5-2-6-18-44)42-64(61-40-39-59(58)65(49)66(60)61)62-41-50-19-7-8-22-53(50)55-24-13-14-26-57(55)62/h1-42H.
What are the key properties of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene has a molecular weight of 835.06 g/mol, XLogP of 18.56, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene is sourced from PubChem (CID 123229055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).