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

C57H35N3OS — CID 177107430

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

2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107430) has the molecular formula C57H35N3OS and a molecular weight of 816.03 g/mol. Its IUPAC name is 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107430
• Molecular Formula: C57H35N3OS
• Molecular Weight: 816.03 g/mol
• Exact Mass: 815.29
• IUPAC Name: 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C57H35N3OS/c1-3-12-36(13-4-1)38-22-26-40(27-23-38)45-19-11-21-52-54(45)49-33-31-43(35-53(49)62-52)56-58-55(41-28-24-39(25-29-41)37-14-5-2-6-15-37)59-57(60-56)48-18-8-7-16-44(48)42-30-32-47-46-17-9-10-20-50(46)61-51(47)34-42/h1-35H/i11D,19D,21D,31D,33D,35D
• InChIKey: MVJZAVYFDHPPPB-WWJUEVLWSA-N
• XLogP: 15.81
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.03
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107430) is 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is MVJZAVYFDHPPPB-WWJUEVLWSA-N. The full InChI is InChI=1S/C57H35N3OS/c1-3-12-36(13-4-1)38-22-26-40(27-23-38)45-19-11-21-52-54(45)49-33-31-43(35-53(49)62-52)56-58-55(41-28-24-39(25-29-41)37-14-5-2-6-15-37)59-57(60-56)48-18-8-7-16-44(48)42-30-32-47-46-17-9-10-20-50(46)61-51(47)34-42/h1-35H/i11D,19D,21D,31D,33D,35D.

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

2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 816.03 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).