17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

C61H35Br2N9 — CID 139480039

About 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (PubChem CID 139480039) has the molecular formula C61H35Br2N9 and a molecular weight of 1053.82 g/mol. Its IUPAC name is 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
• PubChem CID: 139480039
• Molecular Formula: C61H35Br2N9
• Molecular Weight: 1053.82 g/mol
• Exact Mass: 1051.14
• IUPAC Name: 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
• SMILES: Brc1ccc(-c2ccc(-n3c4ccccc4n4c5cc6cc(-c7ccc8c(c7)nc7n(-c9cc(Br)cc(-n%10c%11ccccc%11n%11c%12ccccc%12nc%10%11)c9)c9ccccc9n87)ccc6cc5nc34)cc2)cc1
• InChI: InChI=1S/C61H35Br2N9/c62-42-24-19-36(20-25-42)37-21-26-44(27-22-37)67-52-11-3-8-16-57(52)72-58-32-41-29-38(17-18-40(41)31-49(58)66-60(67)72)39-23-28-51-48(30-39)65-61-69(54-13-5-7-15-56(54)71(51)61)46-34-43(63)33-45(35-46)68-53-12-4-6-14-55(53)70-50-10-2-1-9-47(50)64-59(68)70/h1-35H
• InChIKey: YXTFKKRXJDLUJW-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 66.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.82
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The IUPAC name of 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (CID 139480039) is 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

What is the SMILES notation for 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The canonical SMILES for 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is Brc1ccc(-c2ccc(-n3c4ccccc4n4c5cc6cc(-c7ccc8c(c7)nc7n(-c9cc(Br)cc(-n%10c%11ccccc%11n%11c%12ccccc%12nc%10%11)c9)c9ccccc9n87)ccc6cc5nc34)cc2)cc1.

What is the InChIKey of 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The InChIKey is YXTFKKRXJDLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35Br2N9/c62-42-24-19-36(20-25-42)37-21-26-44(27-22-37)67-52-11-3-8-16-57(52)72-58-32-41-29-38(17-18-40(41)31-49(58)66-60(67)72)39-23-28-51-48(30-39)65-61-69(54-13-5-7-15-56(54)71(51)61)46-34-43(63)33-45(35-46)68-53-12-4-6-14-55(53)70-50-10-2-1-9-47(50)64-59(68)70/h1-35H.

What are the key properties of 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene has a molecular weight of 1053.82 g/mol, XLogP of 15.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is sourced from PubChem (CID 139480039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).