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

C51H32N4S — CID 172500053

About 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-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-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (PubChem CID 172500053) 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-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-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-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• PubChem CID: 172500053
• 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-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-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(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)ccc1-c1ccccc1
• InChI: InChI=1S/C51H32N4S/c1-3-14-33(15-4-1)38-31-30-37(32-46(38)55-44-23-10-7-18-40(44)41-19-8-11-24-45(41)55)51-53-49(35-16-5-2-6-17-35)52-50(54-51)36-28-26-34(27-29-36)39-21-13-22-43-42-20-9-12-25-47(42)56-48(39)43/h1-32H/i7D,8D,10D,11D,18D,19D,23D,24D
• InChIKey: YKWPMGGRAABMOR-ZMXRUENESA-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-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-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-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (CID 172500053) is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-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-phenyl-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-phenyl-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(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)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-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole?

The InChIKey is YKWPMGGRAABMOR-ZMXRUENESA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-14-33(15-4-1)38-31-30-37(32-46(38)55-44-23-10-7-18-40(44)41-19-8-11-24-45(41)55)51-53-49(35-16-5-2-6-17-35)52-50(54-51)36-28-26-34(27-29-36)39-21-13-22-43-42-20-9-12-25-47(42)56-48(39)43/h1-32H/i7D,8D,10D,11D,18D,19D,23D,24D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-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-phenyl-1,3,5-triazin-2-yl]-2-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-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is sourced from PubChem (CID 172500053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).