1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C39H24N4S — CID 176767110

About 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176767110) has the molecular formula C39H24N4S and a molecular weight of 592.79 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176767110
• Molecular Formula: C39H24N4S
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.25
• IUPAC Name: 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C39H24N4S/c1-3-13-25(14-4-1)37-40-38(42-39(41-37)32-22-12-20-30-28-18-8-10-24-34(28)44-36(30)32)31-21-11-19-29-27-17-7-9-23-33(27)43(35(29)31)26-15-5-2-6-16-26/h1-24H/i2D,5D,6D,7D,9D,11D,15D,16D,17D,19D,21D,23D
• InChIKey: IWRFLLGDRGEXCT-GMBCZQBKSA-N
• XLogP: 10.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	10.34
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-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176767110) is 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c32)c([2H])c1[2H].

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

The InChIKey is IWRFLLGDRGEXCT-GMBCZQBKSA-N. The full InChI is InChI=1S/C39H24N4S/c1-3-13-25(14-4-1)37-40-38(42-39(41-37)32-22-12-20-30-28-18-8-10-24-34(28)44-36(30)32)31-21-11-19-29-27-17-7-9-23-33(27)43(35(29)31)26-15-5-2-6-16-26/h1-24H/i2D,5D,6D,7D,9D,11D,15D,16D,17D,19D,21D,23D.

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

1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 592.79 g/mol, XLogP of 10.34, 4 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-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176767110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).