1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C90H70BBrN6O2 — CID 158005325

About 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 158005325) has the molecular formula C90H70BBrN6O2 and a molecular weight of 1358.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 158005325
• Molecular Formula: C90H70BBrN6O2
• Molecular Weight: 1358.31 g/mol
• Exact Mass: 1356.48
• IUPAC Name: 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)OC1(C)C.CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)cc1.CCc1nc2ccccc2n1-c1ccc(Br)cc1
• InChI: InChI=1S/C42H29N3.C33H28BNO2.C15H13BrN2/c1-2-39-43-37-17-9-10-18-38(37)45(39)30-25-23-28(24-26-30)27-19-21-29(22-20-27)41-36-16-8-6-14-34(36)40-33-13-5-3-11-31(33)32-12-4-7-15-35(32)42(40)44-41;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)30-28-16-10-8-14-26(28)29-25-13-7-5-11-23(25)24-12-6-9-15-27(24)31(29)35-30;1-2-15-17-13-5-3-4-6-14(13)18(15)12-9-7-11(16)8-10-12/h3-26H,2H2,1H3;5-20H,1-4H3;3-10H,2H2,1H3
• InChIKey: FEFKXFDYTUDJJT-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.31
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 158005325) is 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CC1(C)OB(c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)OC1(C)C.CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)cc1.CCc1nc2ccccc2n1-c1ccc(Br)cc1.

What is the InChIKey of 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is FEFKXFDYTUDJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3.C33H28BNO2.C15H13BrN2/c1-2-39-43-37-17-9-10-18-38(37)45(39)30-25-23-28(24-26-30)27-19-21-29(22-20-27)41-36-16-8-6-14-34(36)40-33-13-5-3-11-31(33)32-12-4-7-15-35(32)42(40)44-41;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)30-28-16-10-8-14-26(28)29-25-13-7-5-11-23(25)24-12-6-9-15-27(24)31(29)35-30;1-2-15-17-13-5-3-4-6-14(13)18(15)12-9-7-11(16)8-10-12/h3-26H,2H2,1H3;5-20H,1-4H3;3-10H,2H2,1H3.

What are the key properties of 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1358.31 g/mol, XLogP of 22.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-ethylbenzimidazole;21-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 158005325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).