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

C45H30N4 — CID 170659024

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 170659024) has the molecular formula C45H30N4 and a molecular weight of 634.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 170659024
• Molecular Formula: C45H30N4
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.30
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2-c2ccccc2)n1
• InChI: InChI=1S/C45H30N4/c1-4-16-31(17-5-1)34-28-29-39(42(30-34)49-40-26-14-12-23-36(40)37-24-13-15-27-41(37)49)45-47-43(33-20-8-3-9-21-33)46-44(48-45)38-25-11-10-22-35(38)32-18-6-2-7-19-32/h1-30H/i12D,13D,14D,15D,23D,24D,26D,27D
• InChIKey: DOZAJACUGRPHSS-VGUMBMQJSA-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	634.81
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-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 170659024) is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2-c2ccccc2)n1.

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

The InChIKey is DOZAJACUGRPHSS-VGUMBMQJSA-N. The full InChI is InChI=1S/C45H30N4/c1-4-16-31(17-5-1)34-28-29-39(42(30-34)49-40-26-14-12-23-36(40)37-24-13-15-27-41(37)49)45-47-43(33-20-8-3-9-21-33)46-44(48-45)38-25-11-10-22-35(38)32-18-6-2-7-19-32/h1-30H/i12D,13D,14D,15D,23D,24D,26D,27D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 634.81 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-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 170659024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).