N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline

C53H36N4 — CID 140898214

IUPACN-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline
SMILES[C-]#[N+]c1cc(-c2ccccn2)cc(N(c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)c2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C53H36N4/c1-54-47-32-46(51-22-13-14-29-55-51)35-49(37-47)57(53-23-12-11-21-50(53)42-19-9-4-10-20-42)48-33-44(39-17-7-3-8-18-39)31-45(34-48)52-36-43(28-30-56-52)41-26-24-40(25-27-41)38-15-5-2-6-16-38/h2-37H
InChIKeyTZRKXUKKXACLQF-UHFFFAOYSA-N
MW728.90 g/mol
LogP14.50
Rot. Bonds9

About N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline

N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline (PubChem CID 140898214) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline.

Molecular Properties

Compound NameN-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline
PubChem CID140898214
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC NameN-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline
SMILES[C-]#[N+]c1cc(-c2ccccn2)cc(N(c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)c2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C53H36N4/c1-54-47-32-46(51-22-13-14-29-55-51)35-49(37-47)57(53-23-12-11-21-50(53)42-19-9-4-10-20-42)48-33-44(39-17-7-3-8-18-39)31-45(34-48)52-36-43(28-30-56-52)41-26-24-40(25-27-41)38-15-5-2-6-16-38/h2-37H
InChIKeyTZRKXUKKXACLQF-UHFFFAOYSA-N
XLogP14.50
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline 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

N-[3-[5-methyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-3-phenyl-N-(2-phenylphenyl)-5-pyridin-2-ylaniline
CID 140908798
2-phenyl-N,N-bis[3-(4-phenyl-2-pyridinyl)phenyl]aniline
CID 140898216
N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine
CID 140933319
N-[3-[5-methyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-N-(3-phenyl-5-pyridin-2-ylphenyl)naphthalen-1-amine
CID 140908634
4-(3-phenylphenyl)-2-[4-[2-[3-[2-[4-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 153434672
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-5-phenylphenyl]-3-(4-phenylphenyl)phenyl]-4-phenylpyridine
CID 148872624
N,3,5-triphenyl-N-[3-(3-pyridin-2-ylphenyl)phenyl]aniline
CID 140587043
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 159359391
2-(3,5-diphenylphenyl)-N,N-bis(3-phenylphenyl)aniline;3,5-diphenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline;ethane
CID 145096303
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
2-[3-(2-phenylphenyl)phenyl]pyridine
CID 59403973
N-(3-naphthalen-1-ylphenyl)-3,5-diphenyl-N-(2-phenylphenyl)aniline
CID 167324104

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline?
The IUPAC name of N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline (CID 140898214) is N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline.
What is the SMILES notation for N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline?
The canonical SMILES for N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline is [C-]#[N+]c1cc(-c2ccccn2)cc(N(c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-c5ccccc5)cc4)ccn3)c2)c2ccccc2-c2ccccc2)c1.
What is the InChIKey of N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline?
The InChIKey is TZRKXUKKXACLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-54-47-32-46(51-22-13-14-29-55-51)35-49(37-47)57(53-23-12-11-21-50(53)42-19-9-4-10-20-42)48-33-44(39-17-7-3-8-18-39)31-45(34-48)52-36-43(28-30-56-52)41-26-24-40(25-27-41)38-15-5-2-6-16-38/h2-37H.
What are the key properties of N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline?
N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline has a molecular weight of 728.90 g/mol, XLogP of 14.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline is sourced from PubChem (CID 140898214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).