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

C51H32N4S — CID 172519828

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

1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 172519828) has the molecular formula C51H32N4S and a molecular weight of 744.99 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 172519828
• Molecular Formula: C51H32N4S
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.31
• IUPAC Name: 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc7c6sc6ccccc67)n5)cc4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4S/c1-3-13-33(14-4-1)34-25-29-36(30-26-34)49-52-50(54-51(53-49)44-22-12-21-43-41-18-8-10-24-46(41)56-48(43)44)37-31-27-35(28-32-37)39-19-11-20-42-40-17-7-9-23-45(40)55(47(39)42)38-15-5-2-6-16-38/h1-32H/i2D,5D,6D,7D,9D,11D,15D,16D,17D,19D,20D,23D
• InChIKey: WNIHVDXTRVRHLS-FUMUBTNSSA-N
• XLogP: 13.67
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 172519828) is 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc7c6sc6ccccc67)n5)cc4)c32)c([2H])c1[2H].

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

The InChIKey is WNIHVDXTRVRHLS-FUMUBTNSSA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-13-33(14-4-1)34-25-29-36(30-26-34)49-52-50(54-51(53-49)44-22-12-21-43-41-18-8-10-24-46(41)56-48(43)44)37-31-27-35(28-32-37)39-19-11-20-42-40-17-7-9-23-45(40)55(47(39)42)38-15-5-2-6-16-38/h1-32H/i2D,5D,6D,7D,9D,11D,15D,16D,17D,19D,20D,23D.

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

1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 744.99 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 172519828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).