1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole

C39H26N4 — CID 177113402

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

1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 177113402) has the molecular formula C39H26N4 and a molecular weight of 559.72 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177113402
• Molecular Formula: C39H26N4
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N4/c1-4-13-27(14-5-1)30-19-12-20-32(25-30)38-40-37(29-17-8-3-9-18-29)41-39(42-38)43-35-22-11-10-21-33(35)34-24-23-31(26-36(34)43)28-15-6-2-7-16-28/h1-26H/i2D,6D,7D,10D,11D,15D,16D,21D,22D
• InChIKey: REDPUEZWLRFIED-YIWWXCBQSA-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	559.72
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-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole (CID 177113402) is 1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2)c([2H])c1[2H].

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

The InChIKey is REDPUEZWLRFIED-YIWWXCBQSA-N. The full InChI is InChI=1S/C39H26N4/c1-4-13-27(14-5-1)30-19-12-20-32(25-30)38-40-37(29-17-8-3-9-18-29)41-39(42-38)43-35-22-11-10-21-33(35)34-24-23-31(26-36(34)43)28-15-6-2-7-16-28/h1-26H/i2D,6D,7D,10D,11D,15D,16D,21D,22D.

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

1,2,3,4-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 559.72 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-tetradeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177113402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).