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

C51H34N4 — CID 170658651

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

9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 170658651) has the molecular formula C51H34N4 and a molecular weight of 707.89 g/mol. Its IUPAC name is 9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 170658651
• Molecular Formula: C51H34N4
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.31
• IUPAC Name: 9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n3)cc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C51H34N4/c1-4-15-35(16-5-1)36-27-29-37(30-28-36)40-21-14-22-41(33-40)50-52-49(39-19-8-3-9-20-39)53-51(54-50)42-31-32-43(38-17-6-2-7-18-38)48(34-42)55-46-25-12-10-23-44(46)45-24-11-13-26-47(45)55/h1-34H/i2D,6D,7D,17D,18D
• InChIKey: VLNVVUBISLUDHR-MSQAAWSKSA-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	707.89
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-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 170658651) is 9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n3)cc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H].

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

The InChIKey is VLNVVUBISLUDHR-MSQAAWSKSA-N. The full InChI is InChI=1S/C51H34N4/c1-4-15-35(16-5-1)36-27-29-37(30-28-36)40-21-14-22-41(33-40)50-52-49(39-19-8-3-9-20-39)53-51(54-50)42-31-32-43(38-17-6-2-7-18-38)48(34-42)55-46-25-12-10-23-44(46)45-24-11-13-26-47(45)55/h1-34H/i2D,6D,7D,17D,18D.

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

9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 707.89 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-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 170658651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).