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

C62H40N6 — CID 165151507

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

2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-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-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 165151507) 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-(2-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-(2-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-(2-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-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 165151507
• 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-(2-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-(2-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6-c6ccccc6)nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)ccc43)nc(-c3ccccc3-c3ccccc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C62H40N6/c1-5-19-39(20-6-1)45-27-13-17-31-51(45)61-65-57(41-23-9-3-10-24-41)63-59(67-61)43-33-35-49-53(37-43)55-47-29-15-16-30-48(47)56(49)54-38-44(34-36-50(54)55)60-64-58(42-25-11-4-12-26-42)66-62(68-60)52-32-18-14-28-46(52)40-21-7-2-8-22-40/h1-38,55-56H/i3D,4D,9D,10D,11D,12D,23D,24D,25D,26D
• InChIKey: GFYKFHUVLHMDGK-VRZVXERLSA-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-(2-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-(2-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-(2-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-(2-phenylphenyl)-1,3,5-triazine (CID 165151507) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-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-(2-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-(2-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-(2-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-(2-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-(2-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6-c6ccccc6)nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)ccc43)nc(-c3ccccc3-c3ccccc3)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-(2-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-(2-phenylphenyl)-1,3,5-triazine?

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

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

2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-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-(2-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-(2-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-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 165151507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).