2-[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]-1-methylbenzimidazole

C53H35N7 — CID 165150740

About 2-[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]-1-methylbenzimidazole

2-[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]-1-methylbenzimidazole (PubChem CID 165150740) has the molecular formula C53H35N7 and a molecular weight of 769.91 g/mol. Its IUPAC name is 2-[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]-1-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[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]-1-methylbenzimidazole
• PubChem CID: 165150740
• Molecular Formula: C53H35N7
• Molecular Weight: 769.91 g/mol
• Exact Mass: 769.30
• IUPAC Name: 2-[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]-1-methylbenzimidazole
• SMILES: Cn1c(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)nc(-c3ccccc3)n2)nc2ccccc21
• InChI: InChI=1S/C53H35N7/c1-60-46-24-14-13-23-43(46)56-53(60)45-31-44(54-49(55-45)32-15-5-2-6-16-32)35-25-27-39-41(29-35)47-37-21-11-12-22-38(37)48(39)42-30-36(26-28-40(42)47)52-58-50(33-17-7-3-8-18-33)57-51(59-52)34-19-9-4-10-20-34/h2-31,47-48H,1H3
• InChIKey: DBHYOMKAURRYQC-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.91
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[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]-1-methylbenzimidazole?

The IUPAC name of 2-[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]-1-methylbenzimidazole (CID 165150740) is 2-[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]-1-methylbenzimidazole.

What is the SMILES notation for 2-[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]-1-methylbenzimidazole?

The canonical SMILES for 2-[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]-1-methylbenzimidazole is Cn1c(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)nc(-c3ccccc3)n2)nc2ccccc21.

What is the InChIKey of 2-[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]-1-methylbenzimidazole?

The InChIKey is DBHYOMKAURRYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N7/c1-60-46-24-14-13-23-43(46)56-53(60)45-31-44(54-49(55-45)32-15-5-2-6-16-32)35-25-27-39-41(29-35)47-37-21-11-12-22-38(37)48(39)42-30-36(26-28-40(42)47)52-58-50(33-17-7-3-8-18-33)57-51(59-52)34-19-9-4-10-20-34/h2-31,47-48H,1H3.

What are the key properties of 2-[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]-1-methylbenzimidazole?

2-[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]-1-methylbenzimidazole has a molecular weight of 769.91 g/mol, XLogP of 11.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-1-methylbenzimidazole is sourced from PubChem (CID 165150740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).