5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)

C56H43Br2Cl2F4N19O6 — CID 157136172

IUPAC5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)
SMILESCc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(F)cc2[nH]1.Nc1ccc(F)cc1N.Nc1nc2ccc(F)cc2[nH]1.Nc1nc2ccc(F)cc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C19H14BrFN6O2.C10H2Cl2N4O4.C7H8BrN.2C7H6FN3.C6H7FN2/c1-9-2-3-10(20)6-13(9)24-17(28)15-16(23-8-22-15)18(29)27-19-25-12-5-4-11(21)7-14(12)26-19;11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3;1-5-2-3-6(8)4-7(5)9;2*8-4-1-2-5-6(3-4)11-7(9)10-5;7-4-1-2-5(8)6(9)3-4/h2-8H,1H3,(H,22,23)(H,24,28)(H2,25,26,27,29);1-2H;2-4H,9H2,1H3;2*1-3H,(H3,9,10,11);1-3H,8-9H2
InChIKeyAJQLFCXIGCOIMO-UHFFFAOYSA-N
MW1384.79 g/mol
LogP9.80
Rot. Bonds6

About 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)

5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine) (PubChem CID 157136172) has the molecular formula C56H43Br2Cl2F4N19O6 and a molecular weight of 1384.79 g/mol. Its IUPAC name is 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine).

Molecular Properties

Compound Name5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)
PubChem CID157136172
Molecular FormulaC56H43Br2Cl2F4N19O6
Molecular Weight1384.79 g/mol
Exact Mass1381.13
IUPAC Name5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)
SMILESCc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(F)cc2[nH]1.Nc1ccc(F)cc1N.Nc1nc2ccc(F)cc2[nH]1.Nc1nc2ccc(F)cc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C19H14BrFN6O2.C10H2Cl2N4O4.C7H8BrN.2C7H6FN3.C6H7FN2/c1-9-2-3-10(20)6-13(9)24-17(28)15-16(23-8-22-15)18(29)27-19-25-12-5-4-11(21)7-14(12)26-19;11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3;1-5-2-3-6(8)4-7(5)9;2*8-4-1-2-5-6(3-4)11-7(9)10-5;7-4-1-2-5(8)6(9)3-4/h2-8H,1H3,(H,22,23)(H,24,28)(H2,25,26,27,29);1-2H;2-4H,9H2,1H3;2*1-3H,(H3,9,10,11);1-3H,8-9H2
InChIKeyAJQLFCXIGCOIMO-UHFFFAOYSA-N
XLogP9.80
TPSA405.90 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001384.79
LogP ≤ 59.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)?
The IUPAC name of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine) (CID 157136172) is 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine).
What is the SMILES notation for 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)?
The canonical SMILES for 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine) is Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(F)cc2[nH]1.Nc1ccc(F)cc1N.Nc1nc2ccc(F)cc2[nH]1.Nc1nc2ccc(F)cc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12.
What is the InChIKey of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)?
The InChIKey is AJQLFCXIGCOIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN6O2.C10H2Cl2N4O4.C7H8BrN.2C7H6FN3.C6H7FN2/c1-9-2-3-10(20)6-13(9)24-17(28)15-16(23-8-22-15)18(29)27-19-25-12-5-4-11(21)7-14(12)26-19;11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3;1-5-2-3-6(8)4-7(5)9;2*8-4-1-2-5-6(3-4)11-7(9)10-5;7-4-1-2-5(8)6(9)3-4/h2-8H,1H3,(H,22,23)(H,24,28)(H2,25,26,27,29);1-2H;2-4H,9H2,1H3;2*1-3H,(H3,9,10,11);1-3H,8-9H2.
What are the key properties of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine)?
5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine) has a molecular weight of 1384.79 g/mol, XLogP of 9.80, 6 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluorobenzene-1,2-diamine;bis(6-fluoro-1H-benzimidazol-2-amine) is sourced from PubChem (CID 157136172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).