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

C49H29N3OS — CID 171430903

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

2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 171430903) has the molecular formula C49H29N3OS and a molecular weight of 716.91 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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171430903
• Molecular Formula: C49H29N3OS
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.26
• IUPAC Name: 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)sc3cccc(-c5ccccc5)c34)n2)c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C49H29N3OS/c1-3-12-30(13-4-1)33-17-9-18-34(28-33)47-50-48(35-25-26-38-43(29-35)54-42-23-11-20-36(45(38)42)31-14-5-2-6-15-31)52-49(51-47)40-21-10-22-41-44(40)39-27-24-32-16-7-8-19-37(32)46(39)53-41/h1-29H/i7D,8D,10D,16D,19D,21D,22D,24D,27D
• InChIKey: GKGQVGAAIDMIBO-NJYBIUIWSA-N
• XLogP: 13.63
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	13.63
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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 171430903) is 2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)sc3cccc(-c5ccccc5)c34)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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is GKGQVGAAIDMIBO-NJYBIUIWSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-12-30(13-4-1)33-17-9-18-34(28-33)47-50-48(35-25-26-38-43(29-35)54-42-23-11-20-36(45(38)42)31-14-5-2-6-15-31)52-49(51-47)40-21-10-22-41-44(40)39-27-24-32-16-7-8-19-37(32)46(39)53-41/h1-29H/i7D,8D,10D,16D,19D,21D,22D,24D,27D.

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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 716.91 g/mol, XLogP of 13.63, 5 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-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171430903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).