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

C55H34N4S — CID 172500274

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (PubChem CID 172500274) has the molecular formula C55H34N4S and a molecular weight of 791.02 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• PubChem CID: 172500274
• Molecular Formula: C55H34N4S
• Molecular Weight: 791.02 g/mol
• Exact Mass: 790.30
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)ccc1-c1ccccc1
• InChI: InChI=1S/C55H34N4S/c1-2-14-36(15-3-1)42-32-31-41(34-50(42)59-48-22-9-6-17-44(48)45-18-7-10-23-49(45)59)55-57-53(56-54(58-55)40-30-25-35-13-4-5-16-39(35)33-40)38-28-26-37(27-29-38)43-20-12-21-47-46-19-8-11-24-51(46)60-52(43)47/h1-34H/i6D,7D,9D,10D,17D,18D,22D,23D
• InChIKey: JBJLXYWVXFVXRN-LKDCRPQXSA-N
• XLogP: 14.82
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.02
LogP ≤ 5	14.82
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-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (CID 172500274) is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4ccccc4c3)n2)ccc1-c1ccccc1.

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

The InChIKey is JBJLXYWVXFVXRN-LKDCRPQXSA-N. The full InChI is InChI=1S/C55H34N4S/c1-2-14-36(15-3-1)42-32-31-41(34-50(42)59-48-22-9-6-17-44(48)45-18-7-10-23-49(45)59)55-57-53(56-54(58-55)40-30-25-35-13-4-5-16-39(35)33-40)38-28-26-37(27-29-38)43-20-12-21-47-46-19-8-11-24-51(46)60-52(43)47/h1-34H/i6D,7D,9D,10D,17D,18D,22D,23D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole has a molecular weight of 791.02 g/mol, XLogP of 14.82, 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-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is sourced from PubChem (CID 172500274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).