2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

C57H35N3O2 — CID 177107250

About 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (PubChem CID 177107250) has the molecular formula C57H35N3O2 and a molecular weight of 799.96 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• PubChem CID: 177107250
• Molecular Formula: C57H35N3O2
• Molecular Weight: 799.96 g/mol
• Exact Mass: 799.31
• IUPAC Name: 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c2c(oc3c([2H])c(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C57H35N3O2/c1-4-15-36(16-5-1)39-21-12-22-40(31-39)45-24-13-27-50-53(45)47-30-29-41(35-52(47)62-50)55-58-56(60-57(59-55)48-25-14-28-51-54(48)46-23-10-11-26-49(46)61-51)44-33-42(37-17-6-2-7-18-37)32-43(34-44)38-19-8-3-9-20-38/h1-35H/i13D,24D,27D,29D,30D,35D
• InChIKey: RQKGYFQPNUFFDR-NZOBLMCBSA-N
• XLogP: 15.34
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.96
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (CID 177107250) is 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is [2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c2c(oc3c([2H])c(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is RQKGYFQPNUFFDR-NZOBLMCBSA-N. The full InChI is InChI=1S/C57H35N3O2/c1-4-15-36(16-5-1)39-21-12-22-40(31-39)45-24-13-27-50-53(45)47-30-29-41(35-52(47)62-50)55-58-56(60-57(59-55)48-25-14-28-51-54(48)46-23-10-11-26-49(46)61-51)44-33-42(37-17-6-2-7-18-37)32-43(34-44)38-19-8-3-9-20-38/h1-35H/i13D,24D,27D,29D,30D,35D.

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

2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine has a molecular weight of 799.96 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is sourced from PubChem (CID 177107250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).