2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol

C195H159Cl2N29O7 — CID 163705168

IUPAC2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1ccccc1-c1nc2ccc(Cl)cc2[nH]1.Cc1ccccc1-c1nc2ccccc2[nH]1.O=C(O)c1ccccc1-c1nc2ccccc2[nH]1.O=COc1ccc2nc(-c3ccccc3)[nH]c2c1.O=[N+]([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.OCc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/2C14H11ClN2.2C14H10N2O2.C14H12N2O.8C14H12N2.C13H9N3O2/c1-9-3-2-4-10(7-9)14-16-12-6-5-11(15)8-13(12)17-14;1-9-4-2-3-5-11(9)14-16-12-7-6-10(15)8-13(12)17-14;17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;17-9-18-11-6-7-12-13(8-11)16-14(15-12)10-4-2-1-3-5-10;17-9-10-6-7-12-13(8-10)16-14(15-12)11-4-2-1-3-5-11;2*1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14;1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;3*1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14;2*1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;17-16(18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h2*2-8H,1H3,(H,16,17);1-8H,(H,15,16)(H,17,18);1-9H,(H,15,16);1-8,17H,9H2,(H,15,16);8*2-9H,1H3,(H,15,16);1-8H,(H,14,15)
InChIKeyKELGGZGWJIOZSW-UHFFFAOYSA-N
MW3091.52 g/mol
LogP48.24
Rot. Bonds19

About 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol

2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol (PubChem CID 163705168) has the molecular formula C195H159Cl2N29O7 and a molecular weight of 3091.52 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol
PubChem CID163705168
Molecular FormulaC195H159Cl2N29O7
Molecular Weight3091.52 g/mol
Exact Mass3088.24
IUPAC Name2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1ccccc1-c1nc2ccc(Cl)cc2[nH]1.Cc1ccccc1-c1nc2ccccc2[nH]1.O=C(O)c1ccccc1-c1nc2ccccc2[nH]1.O=COc1ccc2nc(-c3ccccc3)[nH]c2c1.O=[N+]([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.OCc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/2C14H11ClN2.2C14H10N2O2.C14H12N2O.8C14H12N2.C13H9N3O2/c1-9-3-2-4-10(7-9)14-16-12-6-5-11(15)8-13(12)17-14;1-9-4-2-3-5-11(9)14-16-12-7-6-10(15)8-13(12)17-14;17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;17-9-18-11-6-7-12-13(8-11)16-14(15-12)10-4-2-1-3-5-10;17-9-10-6-7-12-13(8-10)16-14(15-12)11-4-2-1-3-5-11;2*1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14;1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;3*1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14;2*1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;17-16(18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h2*2-8H,1H3,(H,16,17);1-8H,(H,15,16)(H,17,18);1-9H,(H,15,16);1-8,17H,9H2,(H,15,16);8*2-9H,1H3,(H,15,16);1-8H,(H,14,15)
InChIKeyKELGGZGWJIOZSW-UHFFFAOYSA-N
XLogP48.24
TPSA528.49 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003091.52
LogP ≤ 548.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol?
The IUPAC name of 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol (CID 163705168) is 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol is Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc(-c2nc3ccccc3[nH]2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1ccccc1-c1nc2ccc(Cl)cc2[nH]1.Cc1ccccc1-c1nc2ccccc2[nH]1.O=C(O)c1ccccc1-c1nc2ccccc2[nH]1.O=COc1ccc2nc(-c3ccccc3)[nH]c2c1.O=[N+]([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.OCc1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol?
The InChIKey is KELGGZGWJIOZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11ClN2.2C14H10N2O2.C14H12N2O.8C14H12N2.C13H9N3O2/c1-9-3-2-4-10(7-9)14-16-12-6-5-11(15)8-13(12)17-14;1-9-4-2-3-5-11(9)14-16-12-7-6-10(15)8-13(12)17-14;17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;17-9-18-11-6-7-12-13(8-11)16-14(15-12)10-4-2-1-3-5-10;17-9-10-6-7-12-13(8-10)16-14(15-12)11-4-2-1-3-5-11;2*1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14;1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;3*1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14;2*1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;17-16(18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h2*2-8H,1H3,(H,16,17);1-8H,(H,15,16)(H,17,18);1-9H,(H,15,16);1-8,17H,9H2,(H,15,16);8*2-9H,1H3,(H,15,16);1-8H,(H,14,15).
What are the key properties of 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol?
2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol has a molecular weight of 3091.52 g/mol, XLogP of 48.24, 19 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)benzoic acid;6-chloro-2-(2-methylphenyl)-1H-benzimidazole;6-chloro-2-(3-methylphenyl)-1H-benzimidazole;2-(2-methylphenyl)-1H-benzimidazole;bis(2-(3-methylphenyl)-1H-benzimidazole);tris(2-(4-methylphenyl)-1H-benzimidazole);bis(6-methyl-2-phenyl-1H-benzimidazole);6-nitro-2-phenyl-1H-benzimidazole;(2-phenyl-3H-benzimidazol-5-yl) formate;(2-phenyl-3H-benzimidazol-5-yl)methanol is sourced from PubChem (CID 163705168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).