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

C45H30N4 — CID 177113447

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

1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177113447) has the molecular formula C45H30N4 and a molecular weight of 635.82 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177113447
• Molecular Formula: C45H30N4
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.30
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N4/c1-4-15-31(16-5-1)38-26-14-27-40-39-25-10-11-28-41(39)49(42(38)40)37-24-13-22-35(30-37)34-21-12-23-36(29-34)45-47-43(32-17-6-2-7-18-32)46-44(48-45)33-19-8-3-9-20-33/h1-30H/i1D,4D,5D,10D,11D,15D,16D,25D,28D
• InChIKey: BDCQPTXUCSGRIX-RSGGLORPSA-N
• XLogP: 11.30
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177113447) is 1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c23)c([2H])c1[2H].

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

The InChIKey is BDCQPTXUCSGRIX-RSGGLORPSA-N. The full InChI is InChI=1S/C45H30N4/c1-4-15-31(16-5-1)38-26-14-27-40-39-25-10-11-28-41(39)49(42(38)40)37-24-13-22-35(30-37)34-21-12-23-36(29-34)45-47-43(32-17-6-2-7-18-32)46-44(48-45)33-19-8-3-9-20-33/h1-30H/i1D,4D,5D,10D,11D,15D,16D,25D,28D.

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

1,2,3,4-tetradeuterio-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 635.82 g/mol, XLogP of 11.30, 6 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-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177113447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).