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

C49H29N3O2 — CID 171431049

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

2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 171431049) has the molecular formula C49H29N3O2 and a molecular weight of 700.84 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine
• PubChem CID: 171431049
• Molecular Formula: C49H29N3O2
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.28
• IUPAC Name: 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-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-c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C49H29N3O2/c1-3-12-30(13-4-1)41-28-35(29-43-44(41)40-18-9-10-21-42(40)53-43)49-51-47(33-15-5-2-6-16-33)50-48(52-49)34-24-22-32(23-25-34)37-19-11-20-38-39-27-26-31-14-7-8-17-36(31)46(39)54-45(37)38/h1-29H/i7D,8D,11D,14D,17D,19D,20D,26D,27D
• InChIKey: GQZJHBLKXYKYNA-AYAQOWGHSA-N
• XLogP: 13.16
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 171431049) is 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-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-c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)c4c(c3)oc3ccccc34)n2)cc1.

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

The InChIKey is GQZJHBLKXYKYNA-AYAQOWGHSA-N. The full InChI is InChI=1S/C49H29N3O2/c1-3-12-30(13-4-1)41-28-35(29-43-44(41)40-18-9-10-21-42(40)53-43)49-51-47(33-15-5-2-6-16-33)50-48(52-49)34-24-22-32(23-25-34)37-19-11-20-38-39-27-26-31-14-7-8-17-36(31)46(39)54-45(37)38/h1-29H/i7D,8D,11D,14D,17D,19D,20D,26D,27D.

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

2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 700.84 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)phenyl]-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 171431049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).