1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine

C24H19ClIN3 — CID 170123541

IUPAC1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccccc2)c2cccc(N(I)c3ccccc3)c2)cc(Cl)n1
InChIInChI=1S/C24H19ClIN3/c1-18-15-23(17-24(25)27-18)28(19-9-4-2-5-10-19)21-13-8-14-22(16-21)29(26)20-11-6-3-7-12-20/h2-17H,1H3
InChIKeyJOXHIPXBKZUPIW-UHFFFAOYSA-N
MW511.79 g/mol
LogP8.00
Rot. Bonds5

About 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine

1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 170123541) has the molecular formula C24H19ClIN3 and a molecular weight of 511.79 g/mol. Its IUPAC name is 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID170123541
Molecular FormulaC24H19ClIN3
Molecular Weight511.79 g/mol
Exact Mass511.03
IUPAC Name1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccccc2)c2cccc(N(I)c3ccccc3)c2)cc(Cl)n1
InChIInChI=1S/C24H19ClIN3/c1-18-15-23(17-24(25)27-18)28(19-9-4-2-5-10-19)21-13-8-14-22(16-21)29(26)20-11-6-3-7-12-20/h2-17H,1H3
InChIKeyJOXHIPXBKZUPIW-UHFFFAOYSA-N
XLogP8.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 166853433
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
4,6-dichloro-N-methyl-N-phenylpyrimidin-2-amine
CID 71303239
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
3-bromo-N-iodo-N-phenylaniline
CID 143818011
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
6-methyl-N,N-diphenylpyridin-2-amine
CID 101223687
N-(2-iodophenyl)-4,6-dimethyl-N-phenylpyrimidin-2-amine
CID 165179719

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine (CID 170123541) is 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine is Cc1cc(N(c2ccccc2)c2cccc(N(I)c3ccccc3)c2)cc(Cl)n1.
What is the InChIKey of 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is JOXHIPXBKZUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClIN3/c1-18-15-23(17-24(25)27-18)28(19-9-4-2-5-10-19)21-13-8-14-22(16-21)29(26)20-11-6-3-7-12-20/h2-17H,1H3.
What are the key properties of 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine?
1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 511.79 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-6-methyl-4-pyridinyl)-3-N-iodo-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 170123541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).