2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C85H66BBrN10O2 — CID 157336573

About 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 157336573) has the molecular formula C85H66BBrN10O2 and a molecular weight of 1350.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 157336573
• Molecular Formula: C85H66BBrN10O2
• Molecular Weight: 1350.25 g/mol
• Exact Mass: 1348.46
• IUPAC Name: 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C39H25N5.C26H24BN3O2.C19H13BrN2.CH4/c1-2-10-30(11-3-1)44-34-15-7-6-14-33(34)40-38(44)29-23-19-27(20-24-29)26-17-21-28(22-18-26)36-31-12-4-5-13-32(31)37-39(42-36)43-25-9-8-16-35(43)41-37;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;/h1-25H;5-16H,1-4H3;1-13H;1H4
• InChIKey: BFXGGOZIGYUDCD-UHFFFAOYSA-N
• XLogP: 20.47
• TPSA: 114.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.25
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 157336573) is 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is BFXGGOZIGYUDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5.C26H24BN3O2.C19H13BrN2.CH4/c1-2-10-30(11-3-1)44-34-15-7-6-14-33(34)40-38(44)29-23-19-27(20-24-29)26-17-21-28(22-18-26)36-31-12-4-5-13-32(31)37-39(42-36)43-25-9-8-16-35(43)41-37;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;/h1-25H;5-16H,1-4H3;1-13H;1H4.

What are the key properties of 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1350.25 g/mol, XLogP of 20.47, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-1-phenylbenzimidazole;methane;8-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 157336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).