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

C45H28N6 — CID 164788520

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 164788520) has the molecular formula C45H28N6 and a molecular weight of 664.83 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 164788520
• Molecular Formula: C45H28N6
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.31
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)c1[2H]
• InChI: InChI=1S/C45H28N6/c1-8-22-36-29(15-1)30-16-2-9-23-37(30)49(36)42-28-14-7-21-35(42)43-46-44(50-38-24-10-3-17-31(38)32-18-4-11-25-39(32)50)48-45(47-43)51-40-26-12-5-19-33(40)34-20-6-13-27-41(34)51/h1-28H/i1D,2D,7D,8D,9D,14D,15D,16D,21D,22D,23D,28D
• InChIKey: LEULMVLGIZEGST-GEXVTMJCSA-N
• XLogP: 10.83
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 164788520) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)c1[2H].

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

The InChIKey is LEULMVLGIZEGST-GEXVTMJCSA-N. The full InChI is InChI=1S/C45H28N6/c1-8-22-36-29(15-1)30-16-2-9-23-37(30)49(36)42-28-14-7-21-35(42)43-46-44(50-38-24-10-3-17-31(38)32-18-4-11-25-39(32)50)48-45(47-43)51-40-26-12-5-19-33(40)34-20-6-13-27-41(34)51/h1-28H/i1D,2D,7D,8D,9D,14D,15D,16D,21D,22D,23D,28D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 664.83 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 164788520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).