4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile

C58H60BrN11O2 — CID 157211804

About 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile (PubChem CID 157211804) has the molecular formula C58H60BrN11O2 and a molecular weight of 1023.10 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile
• PubChem CID: 157211804
• Molecular Formula: C58H60BrN11O2
• Molecular Weight: 1023.10 g/mol
• Exact Mass: 1021.41
• IUPAC Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccccc3)cc2[nH]1.N#CN1CCC[C@H]1c1nc2ccc(-c3ccccc3)cc2[nH]1.Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(Br)cc1N
• InChI: InChI=1S/C22H25N3O2.C18H16N4.C12H12N2.C6H7BrN2/c1-22(2,3)27-21(26)25-13-7-10-19(25)20-23-17-12-11-16(14-18(17)24-20)15-8-5-4-6-9-15;19-12-22-10-4-7-17(22)18-20-15-9-8-14(11-16(15)21-18)13-5-2-1-3-6-13;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9;7-4-1-2-5(8)6(9)3-4/h4-6,8-9,11-12,14,19H,7,10,13H2,1-3H3,(H,23,24);1-3,5-6,8-9,11,17H,4,7,10H2,(H,20,21);1-8H,13-14H2;1-3H,8-9H2/t19-;17-;;/m00../s1
• InChIKey: ARYYXUDXKHPFCC-JRQXNQLJSA-N
• XLogP: 13.28
• TPSA: 218.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.10
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile?

The IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile (CID 157211804) is 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile.

What is the SMILES notation for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile?

The canonical SMILES for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccccc3)cc2[nH]1.N#CN1CCC[C@H]1c1nc2ccc(-c3ccccc3)cc2[nH]1.Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(Br)cc1N.

What is the InChIKey of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile?

The InChIKey is ARYYXUDXKHPFCC-JRQXNQLJSA-N. The full InChI is InChI=1S/C22H25N3O2.C18H16N4.C12H12N2.C6H7BrN2/c1-22(2,3)27-21(26)25-13-7-10-19(25)20-23-17-12-11-16(14-18(17)24-20)15-8-5-4-6-9-15;19-12-22-10-4-7-17(22)18-20-15-9-8-14(11-16(15)21-18)13-5-2-1-3-6-13;13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9;7-4-1-2-5(8)6(9)3-4/h4-6,8-9,11-12,14,19H,7,10,13H2,1-3H3,(H,23,24);1-3,5-6,8-9,11,17H,4,7,10H2,(H,20,21);1-8H,13-14H2;1-3H,8-9H2/t19-;17-;;/m00../s1.

What are the key properties of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile?

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile has a molecular weight of 1023.10 g/mol, XLogP of 13.28, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate;4-phenylbenzene-1,2-diamine;(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 157211804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).