2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine

C45H29N3O — CID 168748912

About 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine (PubChem CID 168748912) has the molecular formula C45H29N3O and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
• PubChem CID: 168748912
• Molecular Formula: C45H29N3O
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c([2H])c1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc(-c3ccccc3)c2)n1
• InChI: InChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-40-39-16-7-8-17-41(39)49-42(40)29-37/h1-29H/i7D,8D,16D,17D,20D,21D,24D,25D,26D,27D,29D
• InChIKey: WNBBIPFQBQYIJM-OIBPQTMPSA-N
• XLogP: 11.77
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine (CID 168748912) is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c([2H])c1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc(-c3ccccc3)c2)n1.

What is the InChIKey of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine?

The InChIKey is WNBBIPFQBQYIJM-OIBPQTMPSA-N. The full InChI is InChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-40-39-16-7-8-17-41(39)49-42(40)29-37/h1-29H/i7D,8D,16D,17D,20D,21D,24D,25D,26D,27D,29D.

What are the key properties of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine?

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine has a molecular weight of 638.81 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 168748912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).