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

C63H41N3S — CID 177107312

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

2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 177107312) has the molecular formula C63H41N3S and a molecular weight of 878.15 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 177107312
• Molecular Formula: C63H41N3S
• Molecular Weight: 878.15 g/mol
• Exact Mass: 877.34
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccccc2-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C63H41N3S/c1-5-17-42(18-6-1)48-25-15-26-49(37-48)45-31-33-47(34-32-45)61-64-62(66-63(65-61)53-39-51(43-19-7-2-8-20-43)38-52(40-53)44-21-9-3-10-22-44)50-35-36-57-59(41-50)67-58-30-16-29-56(60(57)58)55-28-14-13-27-54(55)46-23-11-4-12-24-46/h1-41H/i16D,29D,30D,35D,36D,41D
• InChIKey: SIFKFMKPDADNBL-DTEDWVNJSA-N
• XLogP: 17.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.15
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 177107312) is 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is SIFKFMKPDADNBL-DTEDWVNJSA-N. The full InChI is InChI=1S/C63H41N3S/c1-5-17-42(18-6-1)48-25-15-26-49(37-48)45-31-33-47(34-32-45)61-64-62(66-63(65-61)53-39-51(43-19-7-2-8-20-43)38-52(40-53)44-21-9-3-10-22-44)50-35-36-57-59(41-50)67-58-30-16-29-56(60(57)58)55-28-14-13-27-54(55)46-23-11-4-12-24-46/h1-41H/i16D,29D,30D,35D,36D,41D.

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

2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 878.15 g/mol, XLogP of 17.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 177107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).