2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine

C39H32BIN6O2 — CID 161286850

IUPAC2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine
SMILESN#Cc1ccccc1-c1ccccc1N.N#Cc1ccccc1B(O)O.Nc1ccccc1I.Nc1nc2ccccc2c2ccccc12
InChIInChI=1S/2C13H10N2.C7H6BNO2.C6H6IN/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)15;9-5-6-3-1-2-4-7(6)8(10)11;7-5-3-1-2-4-6(5)8/h1-8H,(H2,14,15);1-8H,15H2;1-4,10-11H;1-4H,8H2
InChIKeyVFVHMVGEDXMLBQ-UHFFFAOYSA-N
MW754.44 g/mol
LogP6.89
Rot. Bonds2

About 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine

2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine (PubChem CID 161286850) has the molecular formula C39H32BIN6O2 and a molecular weight of 754.44 g/mol. Its IUPAC name is 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine.

Molecular Properties

Compound Name2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine
PubChem CID161286850
Molecular FormulaC39H32BIN6O2
Molecular Weight754.44 g/mol
Exact Mass754.17
IUPAC Name2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine
SMILESN#Cc1ccccc1-c1ccccc1N.N#Cc1ccccc1B(O)O.Nc1ccccc1I.Nc1nc2ccccc2c2ccccc12
InChIInChI=1S/2C13H10N2.C7H6BNO2.C6H6IN/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)15;9-5-6-3-1-2-4-7(6)8(10)11;7-5-3-1-2-4-6(5)8/h1-8H,(H2,14,15);1-8H,15H2;1-4,10-11H;1-4H,8H2
InChIKeyVFVHMVGEDXMLBQ-UHFFFAOYSA-N
XLogP6.89
TPSA178.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.44
LogP ≤ 56.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine 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

3-[(2-Amino-3-pentylquinolin-5-yl)methyl]benzonitrile
CID 122192090
4-[(2-Amino-3-pentylquinolin-5-yl)methyl]benzonitrile
CID 122192091
2-Amino-4-phenylquinoline-3-carbonitrile
CID 12472975
2-Amino-4-[2-(trifluoromethyl)phenyl]quinoline-3-carbonitrile
CID 69653746
N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid
CID 66758167
2-Amino-6-iodo-3-phenylquinoline-4-carbonitrile
CID 66800927
6-Anilinophenanthridine-3-carbonitrile
CID 68043690
2-Amino-4-ethyl-5-phenylquinoline-3-carbonitrile
CID 69653669
2-Amino-4-(1-phenylethyl)quinoline-3-carbonitrile
CID 69653671
2-Amino-4-(2-phenylethyl)quinoline-3-carbonitrile
CID 69653675
2-Amino-4-benzylquinoline-3-carbonitrile
CID 69653758
2-Anilino-4-ethyl-5-phenylquinoline-3-carbonitrile
CID 70251521

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine?
The IUPAC name of 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine (CID 161286850) is 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine.
What is the SMILES notation for 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine?
The canonical SMILES for 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine is N#Cc1ccccc1-c1ccccc1N.N#Cc1ccccc1B(O)O.Nc1ccccc1I.Nc1nc2ccccc2c2ccccc12.
What is the InChIKey of 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine?
The InChIKey is VFVHMVGEDXMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N2.C7H6BNO2.C6H6IN/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)15;9-5-6-3-1-2-4-7(6)8(10)11;7-5-3-1-2-4-6(5)8/h1-8H,(H2,14,15);1-8H,15H2;1-4,10-11H;1-4H,8H2.
What are the key properties of 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine?
2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine has a molecular weight of 754.44 g/mol, XLogP of 6.89, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)benzonitrile;(2-cyanophenyl)boronic acid;2-iodoaniline;phenanthridin-6-amine is sourced from PubChem (CID 161286850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).