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

C51H32N4S — CID 177292362

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177292362) has the molecular formula C51H32N4S and a molecular weight of 740.96 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177292362
• Molecular Formula: C51H32N4S
• Molecular Weight: 740.96 g/mol
• Exact Mass: 740.28
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-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-c1ccc(-c2ccc3sc4ccccc4c3c2)cc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1
• InChI: InChI=1S/C51H32N4S/c1-3-14-33(15-4-1)35-18-13-19-38(30-35)50-52-49(34-16-5-2-6-17-34)53-51(54-50)43-32-36(37-27-29-48-42(31-37)41-22-9-12-25-47(41)56-48)26-28-46(43)55-44-23-10-7-20-39(44)40-21-8-11-24-45(40)55/h1-32H/i7D,8D,10D,11D,20D,21D,23D,24D
• InChIKey: UFWZQVIZIQKKCK-BKLGMAEMSA-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	740.96
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177292362) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-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-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-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-c1ccc(-c2ccc3sc4ccccc4c3c2)cc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.

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

The InChIKey is UFWZQVIZIQKKCK-BKLGMAEMSA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-14-33(15-4-1)35-18-13-19-38(30-35)50-52-49(34-16-5-2-6-17-34)53-51(54-50)43-32-36(37-27-29-48-42(31-37)41-22-9-12-25-47(41)56-48)26-28-46(43)55-44-23-10-7-20-39(44)40-21-8-11-24-45(40)55/h1-32H/i7D,8D,10D,11D,20D,21D,23D,24D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 740.96 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 1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177292362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).