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

C100H71ClN2 — CID 163683561

IUPAC9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESClc1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc4-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(Nc4ccccc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C50H35N.C30H23N.C20H13Cl/c1-3-13-36(14-4-1)37-23-25-38(26-24-37)39-27-31-43(32-28-39)51(50-22-12-11-19-46(50)40-15-5-2-6-16-40)44-33-29-41(30-34-44)49-35-42-17-7-8-18-45(42)47-20-9-10-21-48(47)49;1-3-9-23(10-4-1)24-15-17-25(18-16-24)26-19-21-28(22-20-26)31-30-14-8-7-13-29(30)27-11-5-2-6-12-27;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-35H;1-22,31H;1-13H
InChIKeyJMWNKTPLDWIXFP-UHFFFAOYSA-N
MW1336.14 g/mol
LogP28.88
Rot. Bonds13

About 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

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 (PubChem CID 163683561) has the molecular formula C100H71ClN2 and a molecular weight of 1336.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID163683561
Molecular FormulaC100H71ClN2
Molecular Weight1336.14 g/mol
Exact Mass1334.53
IUPAC Name9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESClc1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc4-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(Nc4ccccc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C50H35N.C30H23N.C20H13Cl/c1-3-13-36(14-4-1)37-23-25-38(26-24-37)39-27-31-43(32-28-39)51(50-22-12-11-19-46(50)40-15-5-2-6-16-40)44-33-29-41(30-34-44)49-35-42-17-7-8-18-45(42)47-20-9-10-21-48(47)49;1-3-9-23(10-4-1)24-15-17-25(18-16-24)26-19-21-28(22-20-26)31-30-14-8-7-13-29(30)27-11-5-2-6-12-27;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-35H;1-22,31H;1-13H
InChIKeyJMWNKTPLDWIXFP-UHFFFAOYSA-N
XLogP28.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.14
LogP ≤ 528.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)dibenzofuran-1-amine
CID 163531648
9-[2-(4-chlorophenyl)phenyl]phenanthrene;N-[4-(2-phenanthren-9-ylphenyl)phenyl]-2-phenylaniline;2-phenylaniline
CID 163647493
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
N-(4-phenanthren-9-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 172527338
N-(4-carbazol-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenylaniline;9-[4-(4-chlorophenyl)phenyl]phenanthrene
CID 159139576
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167235413
N-[4-[4-(2-anilinophenyl)phenyl]phenyl]-5-chloro-N-phenylnaphthalen-1-amine
CID 67787000
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
9-(4-chlorophenyl)phenanthrene;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline;N-(4-naphthalen-2-ylphenyl)-3-phenylaniline
CID 163642945
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccccc4-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(-c3ccc(Nc4ccccc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JMWNKTPLDWIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N.C30H23N.C20H13Cl/c1-3-13-36(14-4-1)37-23-25-38(26-24-37)39-27-31-43(32-28-39)51(50-22-12-11-19-46(50)40-15-5-2-6-16-40)44-33-29-41(30-34-44)49-35-42-17-7-8-18-45(42)47-20-9-10-21-48(47)49;1-3-9-23(10-4-1)24-15-17-25(18-16-24)26-19-21-28(22-20-26)31-30-14-8-7-13-29(30)27-11-5-2-6-12-27;21-16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-35H;1-22,31H;1-13H.
What are the key properties of 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?
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 has a molecular weight of 1336.14 g/mol, XLogP of 28.88, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163683561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).