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

C43H27N3O — CID 176767510

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

2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 176767510) has the molecular formula C43H27N3O and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 176767510
• Molecular Formula: C43H27N3O
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.30
• IUPAC Name: 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6c([2H])c([2H])c([2H])c7c([2H])c(-c8ccccc8)c([2H])c([2H])c67)n5)cc4)c32)c1[2H]
• InChI: InChI=1S/C43H27N3O/c1-3-11-28(12-4-1)32-25-26-34-33(27-32)15-9-18-36(34)43-45-41(30-13-5-2-6-14-30)44-42(46-43)31-23-21-29(22-24-31)35-17-10-20-39-40(35)37-16-7-8-19-38(37)47-39/h1-27H/i7D,8D,9D,10D,15D,16D,17D,18D,19D,20D,25D,26D,27D
• InChIKey: ANFJSMHUBCDZLD-HSSYXZIASA-N
• XLogP: 11.26
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine (CID 176767510) is 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6c([2H])c([2H])c([2H])c7c([2H])c(-c8ccccc8)c([2H])c([2H])c67)n5)cc4)c32)c1[2H].

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

The InChIKey is ANFJSMHUBCDZLD-HSSYXZIASA-N. The full InChI is InChI=1S/C43H27N3O/c1-3-11-28(12-4-1)32-25-26-34-33(27-32)15-9-18-36(34)43-45-41(30-13-5-2-6-14-30)44-42(46-43)31-23-21-29(22-24-31)35-17-10-20-39-40(35)37-16-7-8-19-38(37)47-39/h1-27H/i7D,8D,9D,10D,15D,16D,17D,18D,19D,20D,25D,26D,27D.

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

2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 614.79 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176767510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).