1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole

C57H36N8 — CID 165151195

About 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole

1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole (PubChem CID 165151195) has the molecular formula C57H36N8 and a molecular weight of 832.97 g/mol. Its IUPAC name is 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole
• PubChem CID: 165151195
• Molecular Formula: C57H36N8
• Molecular Weight: 832.97 g/mol
• Exact Mass: 832.31
• IUPAC Name: 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-n6c(-c7ccccc7)nc7ccccc76)n5)ccc43)n2)cc1
• InChI: InChI=1S/C57H36N8/c1-5-17-35(18-6-1)51-59-52(36-19-7-2-8-20-36)61-54(60-51)39-29-31-43-45(33-39)49-41-25-13-14-26-42(41)50(43)46-34-40(30-32-44(46)49)55-62-53(37-21-9-3-10-22-37)63-57(64-55)65-48-28-16-15-27-47(48)58-56(65)38-23-11-4-12-24-38/h1-34,49-50H
• InChIKey: ZIGHWMZKZGIBOY-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 95.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.97
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole?

The IUPAC name of 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole (CID 165151195) is 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-n6c(-c7ccccc7)nc7ccccc76)n5)ccc43)n2)cc1.

What is the InChIKey of 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole?

The InChIKey is ZIGHWMZKZGIBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N8/c1-5-17-35(18-6-1)51-59-52(36-19-7-2-8-20-36)61-54(60-51)39-29-31-43-45(33-39)49-41-25-13-14-26-42(41)50(43)46-34-40(30-32-44(46)49)55-62-53(37-21-9-3-10-22-37)63-57(64-55)65-48-28-16-15-27-47(48)58-56(65)38-23-11-4-12-24-38/h1-34,49-50H.

What are the key properties of 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole?

1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole has a molecular weight of 832.97 g/mol, XLogP of 12.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzimidazole is sourced from PubChem (CID 165151195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).