N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine

C51H37N5 — CID 140933319

IUPACN-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)ccn2)cc(N(c2ccc3c(C)c(C)n(-c4cc(-c5ccccc5)ccn4)c3c2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C51H37N5/c1-35-36(2)55(51-32-41(26-28-54-51)38-17-9-5-10-18-38)50-34-44(23-24-46(35)50)56(49-22-14-13-21-47(49)39-19-11-6-12-20-39)45-30-42(29-43(33-45)52-3)48-31-40(25-27-53-48)37-15-7-4-8-16-37/h4-34H,1-2H3
InChIKeyIPQHNEKLWHVIAX-UHFFFAOYSA-N
MW719.89 g/mol
LogP13.73
Rot. Bonds8

About N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine

N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine (PubChem CID 140933319) has the molecular formula C51H37N5 and a molecular weight of 719.89 g/mol. Its IUPAC name is N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine.

Molecular Properties

Compound NameN-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine
PubChem CID140933319
Molecular FormulaC51H37N5
Molecular Weight719.89 g/mol
Exact Mass719.30
IUPAC NameN-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)ccn2)cc(N(c2ccc3c(C)c(C)n(-c4cc(-c5ccccc5)ccn4)c3c2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C51H37N5/c1-35-36(2)55(51-32-41(26-28-54-51)38-17-9-5-10-18-38)50-34-44(23-24-46(35)50)56(49-22-14-13-21-47(49)39-19-11-6-12-20-39)45-30-42(29-43(33-45)52-3)48-31-40(25-27-53-48)37-15-7-4-8-16-37/h4-34H,1-2H3
InChIKeyIPQHNEKLWHVIAX-UHFFFAOYSA-N
XLogP13.73
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-isocyano-5-pyridin-2-ylphenyl)-3-phenyl-N-(2-phenylphenyl)-5-[4-(4-phenylphenyl)-2-pyridinyl]aniline
CID 140898214
2-phenyl-N,N-bis[3-(4-phenyl-2-pyridinyl)phenyl]aniline
CID 140898216
9-(4-tert-butyl-2-pyridinyl)-N-(3-isocyano-5-pyridin-2-ylphenyl)-N-phenylcarbazol-2-amine
CID 155636182
5,9-diphenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)carbazol-2-amine
CID 169010333
N-[3-[5-methyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-3-phenyl-N-(2-phenylphenyl)-5-pyridin-2-ylaniline
CID 140908798
N-phenyl-N-[3-(4-phenyl-2-pyridinyl)phenyl]-1,2,3-tripyridin-2-ylindol-6-amine
CID 140933293
4-N-[3-(5-methyl-4-phenyl-2-pyridinyl)phenyl]-1-N,1-N-diphenyl-4-N-[3-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzene-1,4-diamine
CID 140908500
N,9-bis(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 138668241
9-(4-phenylphenyl)-N-[2-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 155138424
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(3-phenylphenyl)aniline
CID 167324175
N-(6,9-diphenylcarbazol-3-yl)-5,9-diphenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 169009785
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-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine?
The IUPAC name of 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) is N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine.
What is the SMILES notation for N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine?
The canonical SMILES for N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)ccn2)cc(N(c2ccc3c(C)c(C)n(-c4cc(-c5ccccc5)ccn4)c3c2)c2ccccc2-c2ccccc2)c1.
What is the InChIKey of N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine?
The InChIKey is IPQHNEKLWHVIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N5/c1-35-36(2)55(51-32-41(26-28-54-51)38-17-9-5-10-18-38)50-34-44(23-24-46(35)50)56(49-22-14-13-21-47(49)39-19-11-6-12-20-39)45-30-42(29-43(33-45)52-3)48-31-40(25-27-53-48)37-15-7-4-8-16-37/h4-34H,1-2H3.
What are the key properties of N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine?
N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine has a molecular weight of 719.89 g/mol, XLogP of 13.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-isocyano-5-(4-phenyl-2-pyridinyl)phenyl]-2,3-dimethyl-N-(2-phenylphenyl)-1-(4-phenyl-2-pyridinyl)indol-6-amine is sourced from PubChem (CID 140933319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).