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

C51H33N3S — CID 168748941

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

2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168748941) has the molecular formula C51H33N3S and a molecular weight of 726.96 g/mol. Its IUPAC name is 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 168748941
• Molecular Formula: C51H33N3S
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.28
• IUPAC Name: 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C51H33N3S/c1-4-13-34(14-5-1)37-23-25-38(26-24-37)49-52-50(41-20-12-19-39(29-41)35-15-6-2-7-16-35)54-51(53-49)44-31-42(36-17-8-3-9-18-36)30-43(32-44)40-27-28-46-45-21-10-11-22-47(45)55-48(46)33-40/h1-33H/i10D,11D,21D,22D,27D,28D,33D
• InChIKey: HTCNZSPRHGYRKO-WBYTXUEBSA-N
• XLogP: 13.91
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 168748941) is 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is HTCNZSPRHGYRKO-WBYTXUEBSA-N. The full InChI is InChI=1S/C51H33N3S/c1-4-13-34(14-5-1)37-23-25-38(26-24-37)49-52-50(41-20-12-19-39(29-41)35-15-6-2-7-16-35)54-51(53-49)44-31-42(36-17-8-3-9-18-36)30-43(32-44)40-27-28-46-45-21-10-11-22-47(45)55-48(46)33-40/h1-33H/i10D,11D,21D,22D,27D,28D,33D.

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

2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 726.96 g/mol, XLogP of 13.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168748941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).