2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile

C29H20BrN3O — CID 139203799

IUPAC2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile
SMILESCc1cccc(-c2c(C#N)c(N)c(C#N)c(C(=O)c3ccc(Br)cc3)c2-c2cccc(C)c2)c1
InChIInChI=1S/C29H20BrN3O/c1-17-5-3-7-20(13-17)25-23(15-31)28(33)24(16-32)27(26(25)21-8-4-6-18(2)14-21)29(34)19-9-11-22(30)12-10-19/h3-14H,33H2,1-2H3
InChIKeyYJDUYXFMOCFUMP-UHFFFAOYSA-N
MW506.40 g/mol
LogP6.96
Rot. Bonds4

About 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile

2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 139203799) has the molecular formula C29H20BrN3O and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile
PubChem CID139203799
Molecular FormulaC29H20BrN3O
Molecular Weight506.40 g/mol
Exact Mass505.08
IUPAC Name2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile
SMILESCc1cccc(-c2c(C#N)c(N)c(C#N)c(C(=O)c3ccc(Br)cc3)c2-c2cccc(C)c2)c1
InChIInChI=1S/C29H20BrN3O/c1-17-5-3-7-20(13-17)25-23(15-31)28(33)24(16-32)27(26(25)21-8-4-6-18(2)14-21)29(34)19-9-11-22(30)12-10-19/h3-14H,33H2,1-2H3
InChIKeyYJDUYXFMOCFUMP-UHFFFAOYSA-N
XLogP6.96
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile
CID 56931940
10-(3-methylphenyl)anthracene-9-carbonitrile
CID 170561667
2-amino-6-(4-bromophenyl)-4-(3-methylphenyl)pyridine-3-carbonitrile
CID 3395709
3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile
CID 122377325
3-methyl-2-(3-methylphenyl)benzonitrile
CID 172915333
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
CID 11428974
3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 1068793
2-amino-3-(4-bromobenzoyl)-N-(3-methylphenyl)indolizine-1-carboxamide
CID 18576382
2-amino-5-(4-bromobenzoyl)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrole-3-carbonitrile
CID 25220929
2-amino-6-methyl-4-(3-methylphenyl)pyridine-3-carbonitrile
CID 4632984
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile (CID 139203799) is 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile is Cc1cccc(-c2c(C#N)c(N)c(C#N)c(C(=O)c3ccc(Br)cc3)c2-c2cccc(C)c2)c1.
What is the InChIKey of 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is YJDUYXFMOCFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrN3O/c1-17-5-3-7-20(13-17)25-23(15-31)28(33)24(16-32)27(26(25)21-8-4-6-18(2)14-21)29(34)19-9-11-22(30)12-10-19/h3-14H,33H2,1-2H3.
What are the key properties of 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile?
2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 506.40 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromobenzoyl)-5,6-bis(3-methylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139203799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).