aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine

C119H89Br6Cl2N18O6+ — CID 160596702

About aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine

aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine (PubChem CID 160596702) has the molecular formula C119H89Br6Cl2N18O6+ and a molecular weight of 2417.47 g/mol. Its IUPAC name is aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine
• PubChem CID: 160596702
• Molecular Formula: C119H89Br6Cl2N18O6+
• Molecular Weight: 2417.47 g/mol
• Exact Mass: 2409.17
• IUPAC Name: aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine
• SMILES: Brc1cc(Br)cc(-c2nc3cccnc3n2-c2ccccc2)c1.Nc1ccccc1.O=C(Cl)c1cc(Br)cc(Br)c1.O=C(Nc1cccnc1Nc1ccccc1)c1cc(Br)cc(Br)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1.[H+].c1ccc(N(c2ccccc2)c2cc(-c3nc4cccnc4n3-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C42H31N5.C18H13Br2N3O.C18H11Br2N3.C12H11N.C11H9N3O2.C7H3Br2ClO.C6H7N.C5H3ClN2O2/c1-6-17-33(18-7-1)45(34-19-8-2-9-20-34)38-29-32(41-44-40-27-16-28-43-42(40)47(41)37-25-14-5-15-26-37)30-39(31-38)46(35-21-10-3-11-22-35)36-23-12-4-13-24-36;19-13-9-12(10-14(20)11-13)18(24)23-16-7-4-8-21-17(16)22-15-5-2-1-3-6-15;19-13-9-12(10-14(20)11-13)17-22-16-7-4-8-21-18(16)23(17)15-5-2-1-3-6-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;8-5-1-4(7(10)11)2-6(9)3-5;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5/h1-31H;1-11H,(H,21,22)(H,23,24);1-11H;1-10,13H;1-8H,(H,12,13);1-3H;1-5H,7H2;1-3H/p+1
• InChIKey: RDSNVRAHWXQQLU-UHFFFAOYSA-O
• XLogP: 35.02
• TPSA: 301.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2417.47
LogP ≤ 5	35.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine?

The IUPAC name of aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine (CID 160596702) is aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine.

What is the SMILES notation for aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine?

The canonical SMILES for aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine is Brc1cc(Br)cc(-c2nc3cccnc3n2-c2ccccc2)c1.Nc1ccccc1.O=C(Cl)c1cc(Br)cc(Br)c1.O=C(Nc1cccnc1Nc1ccccc1)c1cc(Br)cc(Br)c1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1.[H+].c1ccc(N(c2ccccc2)c2cc(-c3nc4cccnc4n3-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Nc2ccccc2)cc1.

What is the InChIKey of aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine?

The InChIKey is RDSNVRAHWXQQLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H31N5.C18H13Br2N3O.C18H11Br2N3.C12H11N.C11H9N3O2.C7H3Br2ClO.C6H7N.C5H3ClN2O2/c1-6-17-33(18-7-1)45(34-19-8-2-9-20-34)38-29-32(41-44-40-27-16-28-43-42(40)47(41)37-25-14-5-15-26-37)30-39(31-38)46(35-21-10-3-11-22-35)36-23-12-4-13-24-36;19-13-9-12(10-14(20)11-13)18(24)23-16-7-4-8-21-17(16)22-15-5-2-1-3-6-15;19-13-9-12(10-14(20)11-13)17-22-16-7-4-8-21-18(16)23(17)15-5-2-1-3-6-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;8-5-1-4(7(10)11)2-6(9)3-5;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5/h1-31H;1-11H,(H,21,22)(H,23,24);1-11H;1-10,13H;1-8H,(H,12,13);1-3H;1-5H,7H2;1-3H/p+1.

What are the key properties of aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine?

aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine has a molecular weight of 2417.47 g/mol, XLogP of 35.02, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;N-(2-anilino-3-pyridinyl)-3,5-dibromobenzamide;2-chloro-3-nitropyridine;3,5-dibromobenzoyl chloride;2-(3,5-dibromophenyl)-3-phenylimidazo[4,5-b]pyridine;hydron;3-nitro-N-phenylpyridin-2-amine;N-phenylaniline;1-N,1-N,3-N,3-N-tetraphenyl-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 160596702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).