4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline

C58H39N — CID 170054686

IUPAC4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C58H39N/c1-3-13-40(14-4-1)42-25-31-49(32-26-42)59(50-33-27-43(28-34-50)41-15-5-2-6-16-41)58-36-30-46(45-29-35-53-48(37-45)24-23-44-17-7-9-19-51(44)53)38-57(58)56-39-47-18-8-10-20-52(47)54-21-11-12-22-55(54)56/h1-39H
InChIKeyFCGFSGSXBFQGRX-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.44
Rot. Bonds7

About 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline

4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline (PubChem CID 170054686) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
PubChem CID170054686
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC Name4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C58H39N/c1-3-13-40(14-4-1)42-25-31-49(32-26-42)59(50-33-27-43(28-34-50)41-15-5-2-6-16-41)58-36-30-46(45-29-35-53-48(37-45)24-23-44-17-7-9-19-51(44)53)38-57(58)56-39-47-18-8-10-20-52(47)54-21-11-12-22-55(54)56/h1-39H
InChIKeyFCGFSGSXBFQGRX-UHFFFAOYSA-N
XLogP16.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-2-phenanthren-9-yl-N-(4-phenylphenyl)aniline
CID 166566606
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170141031
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 163718769
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N-(4-chrysen-6-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170140885
4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170140942
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline
CID 170140977
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 170675871

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline (CID 170054686) is 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is FCGFSGSXBFQGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-3-13-40(14-4-1)42-25-31-49(32-26-42)59(50-33-27-43(28-34-50)41-15-5-2-6-16-41)58-36-30-46(45-29-35-53-48(37-45)24-23-44-17-7-9-19-51(44)53)38-57(58)56-39-47-18-8-10-20-52(47)54-21-11-12-22-55(54)56/h1-39H.
What are the key properties of 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline?
4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 749.96 g/mol, XLogP of 16.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 170054686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).