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

C51H32N4S — CID 170536745

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole (PubChem CID 170536745) 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-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole
• PubChem CID: 170536745
• 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-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2cccc3sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c23)c1
• InChI: InChI=1S/C51H32N4S/c1-4-16-33(17-5-1)36-30-37(32-38(31-36)55-44-27-12-10-22-40(44)41-23-11-13-28-45(41)55)39-24-15-29-46-47(39)42-25-14-26-43(48(42)56-46)51-53-49(34-18-6-2-7-19-34)52-50(54-51)35-20-8-3-9-21-35/h1-32H/i10D,11D,12D,13D,22D,23D,27D,28D
• InChIKey: GRORHDZMSRVRBP-XPSONQHRSA-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-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole (CID 170536745) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2cccc3sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c23)c1.

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

The InChIKey is GRORHDZMSRVRBP-XPSONQHRSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-16-33(17-5-1)36-30-37(32-38(31-36)55-44-27-12-10-22-40(44)41-23-11-13-28-45(41)55)39-24-15-29-46-47(39)42-25-14-26-43(48(42)56-46)51-53-49(34-18-6-2-7-19-34)52-50(54-51)35-20-8-3-9-21-35/h1-32H/i10D,11D,12D,13D,22D,23D,27D,28D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]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-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 170536745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).