2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine

C43H25N3OS — CID 171431027

About 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine

2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine (PubChem CID 171431027) has the molecular formula C43H25N3OS and a molecular weight of 640.81 g/mol. Its IUPAC name is 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine
• PubChem CID: 171431027
• Molecular Formula: C43H25N3OS
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c(-c5ccccc5)cccc34)n2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C43H25N3OS/c1-3-11-26(12-4-1)31-17-9-18-33-32-23-22-29(25-37(32)48-40(31)33)42-44-41(28-14-5-2-6-15-28)45-43(46-42)35-19-10-20-36-38(35)34-24-21-27-13-7-8-16-30(27)39(34)47-36/h1-25H/i7D,8D,10D,13D,16D,19D,20D,21D,24D
• InChIKey: SYSYIDLMFGFQIZ-DHERAHLNSA-N
• XLogP: 11.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine?

The IUPAC name of 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine (CID 171431027) is 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine is [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c(-c5ccccc5)cccc34)n2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine?

The InChIKey is SYSYIDLMFGFQIZ-DHERAHLNSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-3-11-26(12-4-1)31-17-9-18-33-32-23-22-29(25-37(32)48-40(31)33)42-44-41(28-14-5-2-6-15-28)45-43(46-42)35-19-10-20-36-38(35)34-24-21-27-13-7-8-16-30(27)39(34)47-36/h1-25H/i7D,8D,10D,13D,16D,19D,20D,21D,24D.

What are the key properties of 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine?

2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine has a molecular weight of 640.81 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine is sourced from PubChem (CID 171431027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).