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

C39H26N4 — CID 170536789

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole (PubChem CID 170536789) has the molecular formula C39H26N4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
• PubChem CID: 170536789
• Molecular Formula: C39H26N4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.30
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N4/c1-4-14-27(15-5-1)30-24-31(26-32(25-30)43-35-22-12-10-20-33(35)34-21-11-13-23-36(34)43)39-41-37(28-16-6-2-7-17-28)40-38(42-39)29-18-8-3-9-19-29/h1-26H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D
• InChIKey: MNYWDJMPXFYFIC-KOULHDDNSA-N
• XLogP: 9.64
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole (CID 170536789) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c([2H])c1[2H].

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

The InChIKey is MNYWDJMPXFYFIC-KOULHDDNSA-N. The full InChI is InChI=1S/C39H26N4/c1-4-14-27(15-5-1)30-24-31(26-32(25-30)43-35-22-12-10-20-33(35)34-21-11-13-23-36(34)43)39-41-37(28-16-6-2-7-17-28)40-38(42-39)29-18-8-3-9-19-29/h1-26H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole has a molecular weight of 563.74 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole is sourced from PubChem (CID 170536789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).