2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole

C64H41N7 — CID 165150668

About 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole

2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 165150668) has the molecular formula C64H41N7 and a molecular weight of 908.08 g/mol. Its IUPAC name is 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 165150668
• Molecular Formula: C64H41N7
• Molecular Weight: 908.08 g/mol
• Exact Mass: 907.34
• IUPAC Name: 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole
• SMILES: c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C64H41N7/c1-5-18-40(19-6-1)60-65-55(43-24-17-25-46(36-43)64-67-54-30-15-16-31-57(54)71(64)47-26-11-4-12-27-47)39-56(66-60)44-32-34-50-52(37-44)58-48-28-13-14-29-49(48)59(50)53-38-45(33-35-51(53)58)63-69-61(41-20-7-2-8-21-41)68-62(70-63)42-22-9-3-10-23-42/h1-39,58-59H
• InChIKey: FJIFHPJGYKIGNK-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.08
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole (CID 165150668) is 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole is c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1.

What is the InChIKey of 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole?

The InChIKey is FJIFHPJGYKIGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N7/c1-5-18-40(19-6-1)60-65-55(43-24-17-25-46(36-43)64-67-54-30-15-16-31-57(54)71(64)47-26-11-4-12-27-47)39-56(66-60)44-32-34-50-52(37-44)58-48-28-13-14-29-49(48)59(50)53-38-45(33-35-51(53)58)63-69-61(41-20-7-2-8-21-41)68-62(70-63)42-22-9-3-10-23-42/h1-39,58-59H.

What are the key properties of 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole?

2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 908.08 g/mol, XLogP of 14.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[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]-2-phenylpyrimidin-4-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 165150668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).