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

C43H25N3OS — CID 171430972

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

2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 171430972) has the molecular formula C43H25N3OS and a molecular weight of 640.81 g/mol. Its IUPAC name is 2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine
• PubChem CID: 171430972
• Molecular Formula: C43H25N3OS
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)n1
• InChI: InChI=1S/C43H25N3OS/c1-3-12-26(13-4-1)29-24-25-35(40-37(29)33-18-9-10-21-36(33)48-40)43-45-41(28-15-5-2-6-16-28)44-42(46-43)34-20-11-19-31-32-23-22-27-14-7-8-17-30(27)38(32)47-39(31)34/h1-25H/i7D,8D,11D,14D,17D,19D,20D,22D,23D
• InChIKey: FPEIGNIJXQOCRH-JWUIWZETSA-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-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine?

The IUPAC name of 2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine (CID 171430972) is 2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)n1.

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

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

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

2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-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-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(1-phenyldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 171430972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).