3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline

C29H24ClN3 — CID 11856162

IUPAC3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline
SMILESCc1ccc(C)c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H24ClN3/c1-19-14-15-20(2)23(16-19)18-31-24-11-6-10-22(17-24)27-25-12-7-13-26(30)29(25)33-32-28(27)21-8-4-3-5-9-21/h3-17,31H,18H2,1-2H3
InChIKeyJBJNMNYZQOGUTE-UHFFFAOYSA-N
MW449.99 g/mol
LogP7.85
Rot. Bonds5

About 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline

3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline (PubChem CID 11856162) has the molecular formula C29H24ClN3 and a molecular weight of 449.99 g/mol. Its IUPAC name is 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline
PubChem CID11856162
Molecular FormulaC29H24ClN3
Molecular Weight449.99 g/mol
Exact Mass449.17
IUPAC Name3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline
SMILESCc1ccc(C)c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C29H24ClN3/c1-19-14-15-20(2)23(16-19)18-31-24-11-6-10-22(17-24)27-25-12-7-13-26(30)29(25)33-32-28(27)21-8-4-3-5-9-21/h3-17,31H,18H2,1-2H3
InChIKeyJBJNMNYZQOGUTE-UHFFFAOYSA-N
XLogP7.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline?
The IUPAC name of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline (CID 11856162) is 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline?
The canonical SMILES for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline is Cc1ccc(C)c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline?
The InChIKey is JBJNMNYZQOGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3/c1-19-14-15-20(2)23(16-19)18-31-24-11-6-10-22(17-24)27-25-12-7-13-26(30)29(25)33-32-28(27)21-8-4-3-5-9-21/h3-17,31H,18H2,1-2H3.
What are the key properties of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline?
3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline has a molecular weight of 449.99 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline is sourced from PubChem (CID 11856162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).