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

C56H39Br2Cl2F8N19O6 — CID 158051102

IUPAC5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride
SMILESCc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2cc(F)c(F)cc2[nH]1.Nc1cc(F)c(F)cc1N.Nc1nc2cc(F)c(F)cc2[nH]1.Nc1nc2cc(F)c(F)cc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C19H13BrF2N6O2.C10H2Cl2N4O4.C7H8BrN.2C7H5F2N3.C6H6F2N2/c1-8-2-3-9(20)4-12(8)25-17(29)15-16(24-7-23-15)18(30)28-19-26-13-5-10(21)11(22)6-14(13)27-19;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*8-3-1-5-6(2-4(3)9)12-7(10)11-5;7-3-1-5(9)6(10)2-4(3)8/h2-7H,1H3,(H,23,24)(H,25,29)(H2,26,27,28,30);1-2H;2-4H,9H2,1H3;2*1-2H,(H3,10,11,12);1-2H,9-10H2
InChIKeyFJMNBVPEKSHZSH-UHFFFAOYSA-N
MW1456.75 g/mol
LogP10.35
Rot. Bonds6

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

5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride (PubChem CID 158051102) has the molecular formula C56H39Br2Cl2F8N19O6 and a molecular weight of 1456.75 g/mol. Its IUPAC name is 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride.

Molecular Properties

Compound Name5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride
PubChem CID158051102
Molecular FormulaC56H39Br2Cl2F8N19O6
Molecular Weight1456.75 g/mol
Exact Mass1453.09
IUPAC Name5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride
SMILESCc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2cc(F)c(F)cc2[nH]1.Nc1cc(F)c(F)cc1N.Nc1nc2cc(F)c(F)cc2[nH]1.Nc1nc2cc(F)c(F)cc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C19H13BrF2N6O2.C10H2Cl2N4O4.C7H8BrN.2C7H5F2N3.C6H6F2N2/c1-8-2-3-9(20)4-12(8)25-17(29)15-16(24-7-23-15)18(30)28-19-26-13-5-10(21)11(22)6-14(13)27-19;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*8-3-1-5-6(2-4(3)9)12-7(10)11-5;7-3-1-5(9)6(10)2-4(3)8/h2-7H,1H3,(H,23,24)(H,25,29)(H2,26,27,28,30);1-2H;2-4H,9H2,1H3;2*1-2H,(H3,10,11,12);1-2H,9-10H2
InChIKeyFJMNBVPEKSHZSH-UHFFFAOYSA-N
XLogP10.35
TPSA405.90 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001456.75
LogP ≤ 510.35
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride?
The IUPAC name of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride (CID 158051102) is 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride.
What is the SMILES notation for 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride?
The canonical SMILES for 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride is Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2cc(F)c(F)cc2[nH]1.Nc1cc(F)c(F)cc1N.Nc1nc2cc(F)c(F)cc2[nH]1.Nc1nc2cc(F)c(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-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride?
The InChIKey is FJMNBVPEKSHZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N6O2.C10H2Cl2N4O4.C7H8BrN.2C7H5F2N3.C6H6F2N2/c1-8-2-3-9(20)4-12(8)25-17(29)15-16(24-7-23-15)18(30)28-19-26-13-5-10(21)11(22)6-14(13)27-19;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*8-3-1-5-6(2-4(3)9)12-7(10)11-5;7-3-1-5(9)6(10)2-4(3)8/h2-7H,1H3,(H,23,24)(H,25,29)(H2,26,27,28,30);1-2H;2-4H,9H2,1H3;2*1-2H,(H3,10,11,12);1-2H,9-10H2.
What are the key properties of 5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride?
5-bromo-2-methylaniline;4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride has a molecular weight of 1456.75 g/mol, XLogP of 10.35, 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-(5,6-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;4,5-difluorobenzene-1,2-diamine;bis(5,6-difluoro-1H-benzimidazol-2-amine);2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride is sourced from PubChem (CID 158051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).