2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

C68H52BBrN8O2 — CID 158221439

About 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (PubChem CID 158221439) has the molecular formula C68H52BBrN8O2 and a molecular weight of 1103.93 g/mol. Its IUPAC name is 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

Molecular Properties

• Compound Name: 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• PubChem CID: 158221439
• Molecular Formula: C68H52BBrN8O2
• Molecular Weight: 1103.93 g/mol
• Exact Mass: 1102.35
• IUPAC Name: 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• SMILES: Brc1ccc2nc3n(-c4ccccc4)c4ccccc4n3c2c1.CC1(C)OB(c2ccc3[nH]c4ccccc4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3n3c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc4nc23)cc1
• InChI: InChI=1S/C31H20N4.C19H12BrN3.C18H20BNO2/c1-2-8-22(9-3-1)34-28-12-6-7-13-29(28)35-30-19-21(15-17-27(30)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;20-13-10-11-15-18(12-13)23-17-9-5-4-8-16(17)22(19(23)21-15)14-6-2-1-3-7-14;1-17(2)18(3,4)22-19(21-17)12-9-10-16-14(11-12)13-7-5-6-8-15(13)20-16/h1-19,32H;1-12H;5-11,20H,1-4H3
• InChIKey: GDHFINRSVUZKJT-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 94.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.93
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?

The IUPAC name of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (CID 158221439) is 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

What is the SMILES notation for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?

The canonical SMILES for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is Brc1ccc2nc3n(-c4ccccc4)c4ccccc4n3c2c1.CC1(C)OB(c2ccc3[nH]c4ccccc4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3n3c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc4nc23)cc1.

What is the InChIKey of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?

The InChIKey is GDHFINRSVUZKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4.C19H12BrN3.C18H20BNO2/c1-2-8-22(9-3-1)34-28-12-6-7-13-29(28)35-30-19-21(15-17-27(30)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;20-13-10-11-15-18(12-13)23-17-9-5-4-8-16(17)22(19(23)21-15)14-6-2-1-3-7-14;1-17(2)18(3,4)22-19(21-17)12-9-10-16-14(11-12)13-7-5-6-8-15(13)20-16/h1-19,32H;1-12H;5-11,20H,1-4H3.

What are the key properties of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?

2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole has a molecular weight of 1103.93 g/mol, XLogP of 16.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is sourced from PubChem (CID 158221439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).