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

C51H31N3S2 — CID 177107441

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

2-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107441) has the molecular formula C51H31N3S2 and a molecular weight of 756.00 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107441
• Molecular Formula: C51H31N3S2
• Molecular Weight: 756.00 g/mol
• Exact Mass: 755.23
• IUPAC Name: 2-dibenzothiophen-1-yl-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(-c5cccc6sc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C51H31N3S2/c1-3-11-32(12-4-1)34-21-25-36(26-22-34)39-16-9-19-44-47(39)41-30-29-38(31-46(41)56-44)50-52-49(37-27-23-35(24-28-37)33-13-5-2-6-14-33)53-51(54-50)42-17-10-20-45-48(42)40-15-7-8-18-43(40)55-45/h1-31H/i9D,16D,19D,29D,30D,31D
• InChIKey: OPNNBGWPPNVXNJ-GGYGUXPXSA-N
• XLogP: 14.61
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.00
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107441) is 2-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-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(-c5cccc6sc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is OPNNBGWPPNVXNJ-GGYGUXPXSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-3-11-32(12-4-1)34-21-25-36(26-22-34)39-16-9-19-44-47(39)41-30-29-38(31-46(41)56-44)50-52-49(37-27-23-35(24-28-37)33-13-5-2-6-14-33)53-51(54-50)42-17-10-20-45-48(42)40-15-7-8-18-43(40)55-45/h1-31H/i9D,16D,19D,29D,30D,31D.

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

2-dibenzothiophen-1-yl-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 756.00 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-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 177107441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).