1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole

C45H28N4O — CID 177129571

About 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole

1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole (PubChem CID 177129571) has the molecular formula C45H28N4O and a molecular weight of 658.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole
• PubChem CID: 177129571
• Molecular Formula: C45H28N4O
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.34
• IUPAC Name: 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c65)c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)32-26-27-34-36-22-13-25-39(42(36)50-40(34)28-32)49-38-24-11-10-20-33(38)35-21-12-23-37(41(35)49)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-18-8-3-9-19-31/h1-28H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: FARFYDYCDCDENT-VFCSQTJHSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole (CID 177129571) is 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c65)c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole?

The InChIKey is FARFYDYCDCDENT-VFCSQTJHSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)32-26-27-34-36-22-13-25-39(42(36)50-40(34)28-32)49-38-24-11-10-20-33(38)35-21-12-23-37(41(35)49)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-18-8-3-9-19-31/h1-28H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole?

1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole has a molecular weight of 658.86 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7-heptadeuterio-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[1,2,3,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 177129571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).