9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline

C76H55ClN2 — CID 163647493

IUPAC9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline
SMILESClc1ccc(-c2ccccc2-c2cc3ccccc3c3ccccc23)cc1.Nc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2Nc2ccc(-c3ccccc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C38H27N.C26H17Cl.C12H11N/c1-2-12-27(13-3-1)33-17-10-11-21-38(33)39-30-24-22-28(23-25-30)31-15-6-7-19-35(31)37-26-29-14-4-5-16-32(29)34-18-8-9-20-36(34)37;27-20-15-13-18(14-16-20)21-8-3-4-11-24(21)26-17-19-7-1-2-9-22(19)23-10-5-6-12-25(23)26;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-26,39H;1-17H;1-9H,13H2
InChIKeyIJMKEGZKFAQTGU-UHFFFAOYSA-N
MW1031.74 g/mol
LogP21.65
Rot. Bonds8

About 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline

9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline (PubChem CID 163647493) has the molecular formula C76H55ClN2 and a molecular weight of 1031.74 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline
PubChem CID163647493
Molecular FormulaC76H55ClN2
Molecular Weight1031.74 g/mol
Exact Mass1030.41
IUPAC Name9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline
SMILESClc1ccc(-c2ccccc2-c2cc3ccccc3c3ccccc23)cc1.Nc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2Nc2ccc(-c3ccccc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C38H27N.C26H17Cl.C12H11N/c1-2-12-27(13-3-1)33-17-10-11-21-38(33)39-30-24-22-28(23-25-30)31-15-6-7-19-35(31)37-26-29-14-4-5-16-32(29)34-18-8-9-20-36(34)37;27-20-15-13-18(14-16-20)21-8-3-4-11-24(21)26-17-19-7-1-2-9-22(19)23-10-5-6-12-25(23)26;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-26,39H;1-17H;1-9H,13H2
InChIKeyIJMKEGZKFAQTGU-UHFFFAOYSA-N
XLogP21.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.74
LogP ≤ 521.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline 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

9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 163683561
4-N-[2-[4-(phenanthren-9-ylamino)phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 130250792
3-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 175774490
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
2-phenanthren-1-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
CID 168764813
2-N,7-N-bis(2-phenylphenyl)triphenylene-2,7-diamine
CID 144681198
2-phenyl-N-[4-[4-(4-phenylanilino)phenyl]phenyl]aniline
CID 118616888
4-phenanthren-9-yl-N,3-diphenylaniline
CID 177300609
2-[2-(4-naphthalen-1-ylanilino)phenyl]-N-(4-phenylphenyl)aniline
CID 139322198
9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine
CID 163531648
N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 134359527
N-(2,4-diphenylphenyl)-4-phenanthren-9-ylnaphthalen-2-amine
CID 169007083

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline?
The IUPAC name of 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline (CID 163647493) is 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline.
What is the SMILES notation for 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline?
The canonical SMILES for 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline is Clc1ccc(-c2ccccc2-c2cc3ccccc3c3ccccc23)cc1.Nc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2Nc2ccc(-c3ccccc3-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline?
The InChIKey is IJMKEGZKFAQTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N.C26H17Cl.C12H11N/c1-2-12-27(13-3-1)33-17-10-11-21-38(33)39-30-24-22-28(23-25-30)31-15-6-7-19-35(31)37-26-29-14-4-5-16-32(29)34-18-8-9-20-36(34)37;27-20-15-13-18(14-16-20)21-8-3-4-11-24(21)26-17-19-7-1-2-9-22(19)23-10-5-6-12-25(23)26;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-26,39H;1-17H;1-9H,13H2.
What are the key properties of 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline?
9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline has a molecular weight of 1031.74 g/mol, XLogP of 21.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline is sourced from PubChem (CID 163647493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).