2-[4-[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-methylbenzimidazole

C59H39N7 — CID 165151396

About 2-[4-[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-methylbenzimidazole

2-[4-[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-methylbenzimidazole (PubChem CID 165151396) has the molecular formula C59H39N7 and a molecular weight of 846.01 g/mol. Its IUPAC name is 2-[4-[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-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[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-methylbenzimidazole
• PubChem CID: 165151396
• Molecular Formula: C59H39N7
• Molecular Weight: 846.01 g/mol
• Exact Mass: 845.33
• IUPAC Name: 2-[4-[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-methylbenzimidazole
• SMILES: Cn1c(-c2ccc(-c3cc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)nc(-c4ccccc4)n3)cc2)nc2ccccc21
• InChI: InChI=1S/C59H39N7/c1-66-52-24-14-13-23-49(52)62-59(66)40-27-25-36(26-28-40)50-35-51(61-55(60-50)37-15-5-2-6-16-37)41-29-31-45-47(33-41)53-43-21-11-12-22-44(43)54(45)48-34-42(30-32-46(48)53)58-64-56(38-17-7-3-8-18-38)63-57(65-58)39-19-9-4-10-20-39/h2-35,53-54H,1H3
• InChIKey: OBVAQLDIVXWFMD-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.01
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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-methylbenzimidazole?

The IUPAC name of 2-[4-[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-methylbenzimidazole (CID 165151396) is 2-[4-[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-methylbenzimidazole.

What is the SMILES notation for 2-[4-[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-methylbenzimidazole?

The canonical SMILES for 2-[4-[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-methylbenzimidazole is Cn1c(-c2ccc(-c3cc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)nc(-c4ccccc4)n3)cc2)nc2ccccc21.

What is the InChIKey of 2-[4-[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-methylbenzimidazole?

The InChIKey is OBVAQLDIVXWFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N7/c1-66-52-24-14-13-23-49(52)62-59(66)40-27-25-36(26-28-40)50-35-51(61-55(60-50)37-15-5-2-6-16-37)41-29-31-45-47(33-41)53-43-21-11-12-22-44(43)54(45)48-34-42(30-32-46(48)53)58-64-56(38-17-7-3-8-18-38)63-57(65-58)39-19-9-4-10-20-39/h2-35,53-54H,1H3.

What are the key properties of 2-[4-[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-methylbenzimidazole?

2-[4-[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-methylbenzimidazole has a molecular weight of 846.01 g/mol, XLogP of 13.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[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-methylbenzimidazole is sourced from PubChem (CID 165151396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).