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

C51H32N4S — CID 176849716

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole (PubChem CID 176849716) 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-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole
• PubChem CID: 176849716
• 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-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cccc1-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C51H32N4S/c1-3-16-33(17-4-1)36-20-7-8-21-37(36)42-25-15-26-43(48(42)55-44-27-12-9-22-38(44)39-23-10-13-28-45(39)55)51-53-49(34-18-5-2-6-19-34)52-50(54-51)35-30-31-41-40-24-11-14-29-46(40)56-47(41)32-35/h1-32H/i9D,10D,12D,13D,22D,23D,27D,28D
• InChIKey: RIOHIWQMQQHYKN-AUXMJCHRSA-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-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole (CID 176849716) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cccc1-c1ccccc1-c1ccccc1.

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

The InChIKey is RIOHIWQMQQHYKN-AUXMJCHRSA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-16-33(17-4-1)36-20-7-8-21-37(36)42-25-15-26-43(48(42)55-44-27-12-9-22-38(44)39-23-10-13-28-45(39)55)51-53-49(34-18-5-2-6-19-34)52-50(54-51)35-30-31-41-40-24-11-14-29-46(40)56-47(41)32-35/h1-32H/i9D,10D,12D,13D,22D,23D,27D,28D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)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-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole is sourced from PubChem (CID 176849716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).