2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine

C58H36N6O — CID 165151081

About 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine

2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine (PubChem CID 165151081) has the molecular formula C58H36N6O and a molecular weight of 832.97 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine.

Molecular Properties

• Compound Name: 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine
• PubChem CID: 165151081
• Molecular Formula: C58H36N6O
• Molecular Weight: 832.97 g/mol
• Exact Mass: 832.30
• IUPAC Name: 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7cc8ccccc8o7)c6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C58H36N6O/c1-4-15-35(16-5-1)53-59-54(36-17-6-2-7-18-36)62-57(61-53)41-27-29-45-47(32-41)51-43-24-11-12-25-44(43)52(45)48-33-42(28-30-46(48)51)58-63-55(37-19-8-3-9-20-37)60-56(64-58)40-23-14-22-38(31-40)50-34-39-21-10-13-26-49(39)65-50/h1-34,51-52H
• InChIKey: QOMHBHUTIPNCMB-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.97
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine?

The IUPAC name of 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine (CID 165151081) is 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine.

What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine?

The canonical SMILES for 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7cc8ccccc8o7)c6)n5)ccc43)n2)cc1.

What is the InChIKey of 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine?

The InChIKey is QOMHBHUTIPNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6O/c1-4-15-35(16-5-1)53-59-54(36-17-6-2-7-18-36)62-57(61-53)41-27-29-45-47(32-41)51-43-24-11-12-25-44(43)52(45)48-33-42(28-30-46(48)51)58-63-55(37-19-8-3-9-20-37)60-56(64-58)40-23-14-22-38(31-40)50-34-39-21-10-13-26-49(39)65-50/h1-34,51-52H.

What are the key properties of 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine?

2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine has a molecular weight of 832.97 g/mol, XLogP of 13.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzofuran-2-yl)phenyl]-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-triazine is sourced from PubChem (CID 165151081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).