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

C45H30N4 — CID 176849721

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole (PubChem CID 176849721) has the molecular formula C45H30N4 and a molecular weight of 643.87 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
• PubChem CID: 176849721
• Molecular Formula: C45H30N4
• Molecular Weight: 643.87 g/mol
• Exact Mass: 643.35
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C45H30N4/c1-4-14-31(15-5-1)32-24-26-33(27-25-32)36-28-29-39(42(30-36)49-40-22-12-10-20-37(40)38-21-11-13-23-41(38)49)45-47-43(34-16-6-2-7-17-34)46-44(48-45)35-18-8-3-9-19-35/h1-30H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D
• InChIKey: PZZNGJKZUZLKJC-OHIZEQRPSA-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	643.87
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole (CID 176849721) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3)c([2H])c2[2H])c([2H])c1[2H].

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

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

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole has a molecular weight of 643.87 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 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 176849721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).