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

C45H28N4S — CID 170536810

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole (PubChem CID 170536810) has the molecular formula C45H28N4S and a molecular weight of 664.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole
• PubChem CID: 170536810
• Molecular Formula: C45H28N4S
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.25
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-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(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1
• InChI: InChI=1S/C45H28N4S/c1-3-14-29(15-4-1)31-26-32(28-33(27-31)49-39-23-10-7-18-34(39)35-19-8-11-24-40(35)49)44-46-43(30-16-5-2-6-17-30)47-45(48-44)38-22-13-21-37-36-20-9-12-25-41(36)50-42(37)38/h1-28H/i7D,8D,10D,11D,18D,19D,23D,24D
• InChIKey: OBZRSMNWBSZMAQ-ZMXRUENESA-N
• XLogP: 12.00
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	12.00
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-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole (CID 170536810) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-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(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1.

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

The InChIKey is OBZRSMNWBSZMAQ-ZMXRUENESA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-14-29(15-4-1)31-26-32(28-33(27-31)49-39-23-10-7-18-34(39)35-19-8-11-24-40(35)49)44-46-43(30-16-5-2-6-17-30)47-45(48-44)38-22-13-21-37-36-20-9-12-25-41(36)50-42(37)38/h1-28H/i7D,8D,10D,11D,18D,19D,23D,24D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole has a molecular weight of 664.86 g/mol, XLogP of 12.00, 5 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-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole is sourced from PubChem (CID 170536810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).