3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline

C50H35N — CID 164832159

IUPAC3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C50H35N/c1-4-15-36(16-5-1)46-32-29-40(34-49(46)37-17-6-2-7-18-37)39-20-14-23-44(33-39)51(42-21-8-3-9-22-42)43-30-27-38(28-31-43)50-35-41-19-10-11-24-45(41)47-25-12-13-26-48(47)50/h1-35H
InChIKeyJGCCLHYBUCZIQN-UHFFFAOYSA-N
MW649.84 g/mol
LogP14.13
Rot. Bonds7

About 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline

3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline (PubChem CID 164832159) has the molecular formula C50H35N and a molecular weight of 649.84 g/mol. Its IUPAC name is 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
PubChem CID164832159
Molecular FormulaC50H35N
Molecular Weight649.84 g/mol
Exact Mass649.28
IUPAC Name3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C50H35N/c1-4-15-36(16-5-1)46-32-29-40(34-49(46)37-17-6-2-7-18-37)39-20-14-23-44(33-39)51(42-21-8-3-9-22-42)43-30-27-38(28-31-43)50-35-41-19-10-11-24-45(41)47-25-12-13-26-48(47)50/h1-35H
InChIKeyJGCCLHYBUCZIQN-UHFFFAOYSA-N
XLogP14.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 514.13
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

3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
N-[4-(4-phenanthren-9-yl-3-phenylphenyl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 167003698
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-[4-(4-naphthalen-2-yl-3-phenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 167003685
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527319

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
The IUPAC name of 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline (CID 164832159) is 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
The canonical SMILES for 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline is c1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
The InChIKey is JGCCLHYBUCZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N/c1-4-15-36(16-5-1)46-32-29-40(34-49(46)37-17-6-2-7-18-37)39-20-14-23-44(33-39)51(42-21-8-3-9-22-42)43-30-27-38(28-31-43)50-35-41-19-10-11-24-45(41)47-25-12-13-26-48(47)50/h1-35H.
What are the key properties of 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline has a molecular weight of 649.84 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 164832159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).