aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine

C91H83Br3Cl2N17O6+ — CID 158431939

About aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine

aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine (PubChem CID 158431939) has the molecular formula C91H83Br3Cl2N17O6+ and a molecular weight of 1821.40 g/mol. Its IUPAC name is aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine
• PubChem CID: 158431939
• Molecular Formula: C91H83Br3Cl2N17O6+
• Molecular Weight: 1821.40 g/mol
• Exact Mass: 1816.36
• IUPAC Name: aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine
• SMILES: Brc1ccc(-c2nc3cccnc3n2-c2ccccc2)cc1.C#CN(CC)c1ccc(-c2nc3cccnc3n2-c2ccccc2)cc1.CCNCC.Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1cccnc1Nc1ccccc1)c1ccc(Br)cc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1.[H+].[H][H].[H][H]
• InChI: InChI=1S/C22H18N4.C18H14BrN3O.C18H12BrN3.C11H9N3O2.C7H4BrClO.C6H7N.C5H3ClN2O2.C4H11N.2H2/c1-3-25(4-2)18-14-12-17(13-15-18)21-24-20-11-8-16-23-22(20)26(21)19-9-6-5-7-10-19;19-14-10-8-13(9-11-14)18(23)22-16-7-4-12-20-17(16)21-15-5-2-1-3-6-15;19-14-10-8-13(9-11-14)17-21-16-7-4-12-20-18(16)22(17)15-5-2-1-3-6-15;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5;1-3-5-4-2;;/h1,5-16H,4H2,2H3;1-12H,(H,20,21)(H,22,23);1-12H;1-8H,(H,12,13);1-4H;1-5H,7H2;1-3H;5H,3-4H2,1-2H3;2*1H/p+1
• InChIKey: HBTNLPVTQDEVLS-UHFFFAOYSA-O
• XLogP: 23.89
• TPSA: 297.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.40
LogP ≤ 5	23.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine?

The IUPAC name of aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine (CID 158431939) is aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine.

What is the SMILES notation for aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine?

The canonical SMILES for aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine is Brc1ccc(-c2nc3cccnc3n2-c2ccccc2)cc1.C#CN(CC)c1ccc(-c2nc3cccnc3n2-c2ccccc2)cc1.CCNCC.Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1cccnc1Nc1ccccc1)c1ccc(Br)cc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1.[H+].[H][H].[H][H].

What is the InChIKey of aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine?

The InChIKey is HBTNLPVTQDEVLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N4.C18H14BrN3O.C18H12BrN3.C11H9N3O2.C7H4BrClO.C6H7N.C5H3ClN2O2.C4H11N.2H2/c1-3-25(4-2)18-14-12-17(13-15-18)21-24-20-11-8-16-23-22(20)26(21)19-9-6-5-7-10-19;19-14-10-8-13(9-11-14)18(23)22-16-7-4-12-20-17(16)21-15-5-2-1-3-6-15;19-14-10-8-13(9-11-14)17-21-16-7-4-12-20-18(16)22(17)15-5-2-1-3-6-15;15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5;1-3-5-4-2;;/h1,5-16H,4H2,2H3;1-12H,(H,20,21)(H,22,23);1-12H;1-8H,(H,12,13);1-4H;1-5H,7H2;1-3H;5H,3-4H2,1-2H3;2*1H/p+1.

What are the key properties of aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine?

aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine has a molecular weight of 1821.40 g/mol, XLogP of 23.89, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;N-(2-anilino-3-pyridinyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-3-phenylimidazo[4,5-b]pyridine;2-chloro-3-nitropyridine;N-ethylethanamine;N-ethyl-N-ethynyl-4-(3-phenylimidazo[4,5-b]pyridin-2-yl)aniline;hydron;molecular hydrogen;3-nitro-N-phenylpyridin-2-amine is sourced from PubChem (CID 158431939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).