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

C45H30N4S — CID 172525966

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

1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 172525966) has the molecular formula C45H30N4S and a molecular weight of 666.88 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 172525966
• Molecular Formula: C45H30N4S
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.27
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: [2H]c1cc(-c2cccc3c2sc2ccccc23)c([2H])c(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])c([2H])cc([2H])c32)c1C1=NC(c2ccccc2)N=C(c2ccccc2)N1
• InChI: InChI=1S/C45H30N4S/c1-3-14-29(15-4-1)43-46-44(30-16-5-2-6-17-30)48-45(47-43)37-27-26-31(32-21-13-22-36-35-20-9-12-25-41(35)50-42(32)36)28-40(37)49-38-23-10-7-18-33(38)34-19-8-11-24-39(34)49/h1-28,43H,(H,46,47,48)/i7D,8D,18D,19D,23D,24D,27D,28D
• InChIKey: OMINOWDUEAKFOI-GRGGQWFRSA-N
• XLogP: 11.31
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole (CID 172525966) is 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole.

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

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole is [2H]c1cc(-c2cccc3c2sc2ccccc23)c([2H])c(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])c([2H])cc([2H])c32)c1C1=NC(c2ccccc2)N=C(c2ccccc2)N1.

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

The InChIKey is OMINOWDUEAKFOI-GRGGQWFRSA-N. The full InChI is InChI=1S/C45H30N4S/c1-3-14-29(15-4-1)43-46-44(30-16-5-2-6-17-30)48-45(47-43)37-27-26-31(32-21-13-22-36-35-20-9-12-25-41(35)50-42(32)36)28-40(37)49-38-23-10-7-18-33(38)34-19-8-11-24-39(34)49/h1-28,43H,(H,46,47,48)/i7D,8D,18D,19D,23D,24D,27D,28D.

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

1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 666.88 g/mol, XLogP of 11.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 172525966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).