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

C57H35N3OS — CID 169280118

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

2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 169280118) has the molecular formula C57H35N3OS and a molecular weight of 828.10 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 169280118
• Molecular Formula: C57H35N3OS
• Molecular Weight: 828.10 g/mol
• Exact Mass: 827.36
• IUPAC Name: 2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c([2H])c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)cc5)nc(-c5c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c6c5[2H])n4)c23)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N3OS/c1-3-12-36(13-4-1)37-24-26-38(27-25-37)42-16-9-17-43(34-42)39-28-30-41(31-29-39)55-58-56(44-32-33-52-49(35-44)46-18-7-8-23-51(46)62-52)60-57(59-55)48-21-11-22-50-53(48)47-20-10-19-45(54(47)61-50)40-14-5-2-6-15-40/h1-35H/i2D,5D,6D,7D,8D,10D,11D,14D,15D,18D,19D,20D,21D,22D,23D,32D,33D,35D
• InChIKey: KPPOEDAMGZLFKD-FBAFOATJSA-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	828.10
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine (CID 169280118) is 2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c([2H])c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)cc5)nc(-c5c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c6c5[2H])n4)c23)c([2H])c1[2H].

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

The InChIKey is KPPOEDAMGZLFKD-FBAFOATJSA-N. The full InChI is InChI=1S/C57H35N3OS/c1-3-12-36(13-4-1)37-24-26-38(27-25-37)42-16-9-17-43(34-42)39-28-30-41(31-29-39)55-58-56(44-32-33-52-49(35-44)46-18-7-8-23-51(46)62-52)60-57(59-55)48-21-11-22-50-53(48)47-20-10-19-45(54(47)61-50)40-14-5-2-6-15-40/h1-35H/i2D,5D,6D,7D,8D,10D,11D,14D,15D,18D,19D,20D,21D,22D,23D,32D,33D,35D.

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

2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 828.10 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-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 169280118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).