sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite

C117H102BBr5N17NaO9Zn — CID 158525825

IUPACsodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite
SMILESBrc1ccc(-c2cn3ccccc3n2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc2c(c1)c(-c1ccccc1)nc1c2nc2ccccn21.C.C.C.C.CC(=O)O.CC1(C)OB(c2ccc3c(c2)c(-c2ccccc2)nc2c3nc3ccccn32)OC1(C)C.Nc1c(-c2ccc(Br)cc2)nc2ccccn12.O=Cc1ccccc1.O=N[O-].O=[N+]([O-])c1c(-c2ccc(Br)cc2)nc2ccccn12.[Na+].[Zn]
InChIInChI=1S/C26H24BN3O2.C20H12BrN3.C19H13BrN2.C13H8BrN3O2.C13H10BrN3.C13H9BrN2.C7H6O.C2H4O2.4CH4.HNO2.Na.Zn/c1-25(2)26(3,4)32-27(31-25)18-13-14-19-20(16-18)22(17-10-6-5-7-11-17)29-24-23(19)28-21-12-8-9-15-30(21)24;21-14-9-10-15-16(12-14)18(13-6-2-1-3-7-13)23-20-19(15)22-17-8-4-5-11-24(17)20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;14-10-6-4-9(5-7-10)12-13(17(18)19)16-8-2-1-3-11(16)15-12;14-10-6-4-9(5-7-10)12-13(15)17-8-2-1-3-11(17)16-12;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;8-6-7-4-2-1-3-5-7;1-2(3)4;;;;;2-1-3;;/h5-16H,1-4H3;1-12H;1-13H;1-8H;1-8H,15H2;1-9H;1-6H;1H3,(H,3,4);4*1H4;(H,2,3);;/q;;;;;;;;;;;;;+1;/p-1
InChIKeyGRMXSSFIKGKBMS-UHFFFAOYSA-M
MW2388.92 g/mol
LogP28.09
Rot. Bonds10

About sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite

sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite (PubChem CID 158525825) has the molecular formula C117H102BBr5N17NaO9Zn and a molecular weight of 2388.92 g/mol. Its IUPAC name is sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite.

Molecular Properties

Compound Namesodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite
PubChem CID158525825
Molecular FormulaC117H102BBr5N17NaO9Zn
Molecular Weight2388.92 g/mol
Exact Mass2381.32
IUPAC Namesodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite
SMILESBrc1ccc(-c2cn3ccccc3n2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc2c(c1)c(-c1ccccc1)nc1c2nc2ccccn21.C.C.C.C.CC(=O)O.CC1(C)OB(c2ccc3c(c2)c(-c2ccccc2)nc2c3nc3ccccn32)OC1(C)C.Nc1c(-c2ccc(Br)cc2)nc2ccccn12.O=Cc1ccccc1.O=N[O-].O=[N+]([O-])c1c(-c2ccc(Br)cc2)nc2ccccn12.[Na+].[Zn]
InChIInChI=1S/C26H24BN3O2.C20H12BrN3.C19H13BrN2.C13H8BrN3O2.C13H10BrN3.C13H9BrN2.C7H6O.C2H4O2.4CH4.HNO2.Na.Zn/c1-25(2)26(3,4)32-27(31-25)18-13-14-19-20(16-18)22(17-10-6-5-7-11-17)29-24-23(19)28-21-12-8-9-15-30(21)24;21-14-9-10-15-16(12-14)18(13-6-2-1-3-7-13)23-20-19(15)22-17-8-4-5-11-24(17)20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;14-10-6-4-9(5-7-10)12-13(17(18)19)16-8-2-1-3-11(16)15-12;14-10-6-4-9(5-7-10)12-13(15)17-8-2-1-3-11(17)16-12;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;8-6-7-4-2-1-3-5-7;1-2(3)4;;;;;2-1-3;;/h5-16H,1-4H3;1-12H;1-13H;1-8H;1-8H,15H2;1-9H;1-6H;1H3,(H,3,4);4*1H4;(H,2,3);;/q;;;;;;;;;;;;;+1;/p-1
InChIKeyGRMXSSFIKGKBMS-UHFFFAOYSA-M
XLogP28.09
TPSA324.58 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002388.92
LogP ≤ 528.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite with MolForge

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Related Compounds

Sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;ZINC;nitrite
CID 158402558
8-Bromo-2-phenylimidazo[1,2-a]pyridine;1-(3-bromophenyl)-2-[2-(2-phenylimidazo[1,2-a]pyridin-8-yl)phenyl]ethanone;9-(3-bromophenyl)-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;3-bromopyridin-2-amine;2-(2-phenylimidazo[1,2-a]pyridin-8-yl)aniline;15-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 158528923
8-Bromo-2-phenylimidazo[1,2-a]pyridine;1-(4-bromophenyl)-2-[2-(2-phenylimidazo[1,2-a]pyridin-8-yl)phenyl]ethanone;9-(4-bromophenyl)-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;3-bromopyridin-2-amine;2-(2-phenylimidazo[1,2-a]pyridin-8-yl)aniline;15-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 158979166
Sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;ZINC;nitrite
CID 159704804

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite?
The IUPAC name of sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite (CID 158525825) is sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite.
What is the SMILES notation for sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite?
The canonical SMILES for sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite is Brc1ccc(-c2cn3ccccc3n2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc2c(c1)c(-c1ccccc1)nc1c2nc2ccccn21.C.C.C.C.CC(=O)O.CC1(C)OB(c2ccc3c(c2)c(-c2ccccc2)nc2c3nc3ccccn32)OC1(C)C.Nc1c(-c2ccc(Br)cc2)nc2ccccn12.O=Cc1ccccc1.O=N[O-].O=[N+]([O-])c1c(-c2ccc(Br)cc2)nc2ccccn12.[Na+].[Zn].
What is the InChIKey of sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite?
The InChIKey is GRMXSSFIKGKBMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24BN3O2.C20H12BrN3.C19H13BrN2.C13H8BrN3O2.C13H10BrN3.C13H9BrN2.C7H6O.C2H4O2.4CH4.HNO2.Na.Zn/c1-25(2)26(3,4)32-27(31-25)18-13-14-19-20(16-18)22(17-10-6-5-7-11-17)29-24-23(19)28-21-12-8-9-15-30(21)24;21-14-9-10-15-16(12-14)18(13-6-2-1-3-7-13)23-20-19(15)22-17-8-4-5-11-24(17)20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;14-10-6-4-9(5-7-10)12-13(17(18)19)16-8-2-1-3-11(16)15-12;14-10-6-4-9(5-7-10)12-13(15)17-8-2-1-3-11(17)16-12;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;8-6-7-4-2-1-3-5-7;1-2(3)4;;;;;2-1-3;;/h5-16H,1-4H3;1-12H;1-13H;1-8H;1-8H,15H2;1-9H;1-6H;1H3,(H,3,4);4*1H4;(H,2,3);;/q;;;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite?
sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite has a molecular weight of 2388.92 g/mol, XLogP of 28.09, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;benzaldehyde;2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-amine;2-(4-bromophenyl)imidazo[1,2-a]pyridine;2-(4-bromophenyl)-3-nitroimidazo[1,2-a]pyridine;2-(4-bromophenyl)-1-phenylbenzimidazole;5-bromo-8-phenyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;methane;8-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;zinc;nitrite is sourced from PubChem (CID 158525825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).