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

C51H32N4S — CID 167345715

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole (PubChem CID 167345715) 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-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
• PubChem CID: 167345715
• 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-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccccc2-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1
• InChI: InChI=1S/C51H32N4S/c1-2-16-33(17-3-1)36-20-4-6-25-42(36)49-52-50(54-51(53-49)44-28-15-27-41-40-24-10-13-31-47(40)56-48(41)44)43-26-7-5-21-37(43)34-18-14-19-35(32-34)55-45-29-11-8-22-38(45)39-23-9-12-30-46(39)55/h1-32H/i8D,9D,11D,12D,22D,23D,29D,30D
• InChIKey: UAYDOZDGTRSUGA-ZBHQQRCQSA-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-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole (CID 167345715) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccccc2-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1.

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

The InChIKey is UAYDOZDGTRSUGA-ZBHQQRCQSA-N. The full InChI is InChI=1S/C51H32N4S/c1-2-16-33(17-3-1)36-20-4-6-25-42(36)49-52-50(54-51(53-49)44-28-15-27-41-40-24-10-13-31-47(40)56-48(41)44)43-26-7-5-21-37(43)34-18-14-19-35(32-34)55-45-29-11-8-22-38(45)39-23-9-12-30-46(39)55/h1-32H/i8D,9D,11D,12D,22D,23D,29D,30D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]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-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 167345715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).