9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole

C45H28N4S — CID 162780481

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole (PubChem CID 162780481) has the molecular formula C45H28N4S and a molecular weight of 661.84 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole
• PubChem CID: 162780481
• Molecular Formula: C45H28N4S
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.23
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4S/c1-4-15-29(16-5-1)33-23-14-26-40-41(33)36-27-32(49-38-24-12-10-21-34(38)35-22-11-13-25-39(35)49)28-37(42(36)50-40)45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31/h1-28H/i2D,6D,7D,17D,18D
• InChIKey: CXECJVGZHYIPRZ-MSQAAWSKSA-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	661.84
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole (CID 162780481) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole?

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole?

The InChIKey is CXECJVGZHYIPRZ-MSQAAWSKSA-N. The full InChI is InChI=1S/C45H28N4S/c1-4-15-29(16-5-1)33-23-14-26-40-41(33)36-27-32(49-38-24-12-10-21-34(38)35-22-11-13-25-39(35)49)28-37(42(36)50-40)45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31/h1-28H/i2D,6D,7D,17D,18D.

What are the key properties of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole?

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole has a molecular weight of 661.84 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 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).