2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine

C62H40N6 — CID 165150539

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 165150539) has the molecular formula C62H40N6 and a molecular weight of 879.11 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 165150539
• Molecular Formula: C62H40N6
• Molecular Weight: 879.11 g/mol
• Exact Mass: 878.39
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)ccc43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C62H40N6/c1-5-15-39(16-6-1)41-25-29-45(30-26-41)59-63-57(43-19-9-3-10-20-43)65-61(67-59)47-33-35-51-53(37-47)55-49-23-13-14-24-50(49)56(51)54-38-48(34-36-52(54)55)62-66-58(44-21-11-4-12-22-44)64-60(68-62)46-31-27-42(28-32-46)40-17-7-2-8-18-40/h1-38,55-56H/i3D,4D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: TUBHQCJGYQMSIF-KYVHYCQRSA-N
• XLogP: 14.38
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.11
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine (CID 165150539) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)ccc43)n2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is TUBHQCJGYQMSIF-KYVHYCQRSA-N. The full InChI is InChI=1S/C62H40N6/c1-5-15-39(16-6-1)41-25-29-45(30-26-41)59-63-57(43-19-9-3-10-20-43)65-61(67-59)47-33-35-51-53(37-47)55-49-23-13-14-24-50(49)56(51)54-38-48(34-36-52(54)55)62-66-58(44-21-11-4-12-22-44)64-60(68-62)46-31-27-42(28-32-46)40-17-7-2-8-18-40/h1-38,55-56H/i3D,4D,9D,10D,11D,12D,19D,20D,21D,22D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine?

2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 879.11 g/mol, XLogP of 14.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 165150539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).