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

C45H27N3OS — CID 177107273

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

2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 177107273) has the molecular formula C45H27N3OS and a molecular weight of 663.83 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 177107273
• Molecular Formula: C45H27N3OS
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.23
• IUPAC Name: 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)30-15-9-16-31(25-30)34-18-10-19-38-42(34)37-24-22-32(26-39(37)49-38)44-46-43(29-13-5-2-6-14-29)47-45(48-44)33-21-23-36-35-17-7-8-20-40(35)50-41(36)27-33/h1-27H/i10D,18D,19D,22D,24D,26D
• InChIKey: KJMGGTJOFUTUFA-YOESENNYSA-N
• XLogP: 12.47
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine (CID 177107273) is 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is KJMGGTJOFUTUFA-YOESENNYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)30-15-9-16-31(25-30)34-18-10-19-38-42(34)37-24-22-32(26-39(37)49-38)44-46-43(29-13-5-2-6-14-29)47-45(48-44)33-21-23-36-35-17-7-8-20-40(35)50-41(36)27-33/h1-27H/i10D,18D,19D,22D,24D,26D.

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

2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 663.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 177107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).