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

C51H30N4S2 — CID 172525924

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

1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 172525924) has the molecular formula C51H30N4S2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 172525924
• Molecular Formula: C51H30N4S2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.23
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1
• InChI: InChI=1S/C51H30N4S2/c1-2-13-31(14-3-1)49-52-50(33-25-27-39-37-17-6-10-23-45(37)56-47(39)30-33)54-51(53-49)41-29-32(34-19-12-20-40-38-18-7-11-24-46(38)57-48(34)40)26-28-44(41)55-42-21-8-4-15-35(42)36-16-5-9-22-43(36)55/h1-30H/i4D,5D,15D,16D,21D,22D
• InChIKey: OMFGODSRLSENSH-KYMJKVMKSA-N
• XLogP: 14.37
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 172525924) is 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

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

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1.

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

The InChIKey is OMFGODSRLSENSH-KYMJKVMKSA-N. The full InChI is InChI=1S/C51H30N4S2/c1-2-13-31(14-3-1)49-52-50(33-25-27-39-37-17-6-10-23-45(37)56-47(39)30-33)54-51(53-49)41-29-32(34-19-12-20-40-38-18-7-11-24-46(38)57-48(34)40)26-28-44(41)55-42-21-8-4-15-35(42)36-16-5-9-22-43(36)55/h1-30H/i4D,5D,15D,16D,21D,22D.

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

1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 769.00 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 172525924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).