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

C51H34N4 — CID 177113366

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

9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177113366) has the molecular formula C51H34N4 and a molecular weight of 711.92 g/mol. Its IUPAC name is 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177113366
• Molecular Formula: C51H34N4
• Molecular Weight: 711.92 g/mol
• Exact Mass: 711.33
• IUPAC Name: 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H34N4/c1-4-14-35(15-5-1)38-24-28-40(29-25-38)49-52-50(41-30-26-39(27-31-41)36-16-6-2-7-17-36)54-51(53-49)44-21-11-13-23-47(44)55-46-22-12-10-20-43(46)45-34-42(32-33-48(45)55)37-18-8-3-9-19-37/h1-34H/i3D,8D,9D,10D,12D,18D,19D,20D,22D
• InChIKey: WKTWNGIQKSBMKB-YITCDLOMSA-N
• XLogP: 12.97
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.92
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177113366) is 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H].

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

The InChIKey is WKTWNGIQKSBMKB-YITCDLOMSA-N. The full InChI is InChI=1S/C51H34N4/c1-4-14-35(15-5-1)38-24-28-40(29-25-38)49-52-50(41-30-26-39(27-31-41)36-16-6-2-7-17-36)54-51(53-49)44-21-11-13-23-47(44)55-46-22-12-10-20-43(46)45-34-42(32-33-48(45)55)37-18-8-3-9-19-37/h1-34H/i3D,8D,9D,10D,12D,18D,19D,20D,22D.

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

9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 711.92 g/mol, XLogP of 12.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177113366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).