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

C51H32N4S — CID 162780360

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole (PubChem CID 162780360) has the molecular formula C51H32N4S and a molecular weight of 737.94 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole
• PubChem CID: 162780360
• Molecular Formula: C51H32N4S
• Molecular Weight: 737.94 g/mol
• Exact Mass: 737.27
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4S/c1-4-17-33(18-5-1)37-23-10-11-26-42(37)50-52-49(35-21-8-3-9-22-35)53-51(54-50)44-32-36(55-45-29-14-12-24-39(45)40-25-13-15-30-46(40)55)31-43-41-28-16-27-38(47(41)56-48(43)44)34-19-6-2-7-20-34/h1-32H/i3D,8D,9D,21D,22D
• InChIKey: KOOXUCIMTGKNPU-SATITTJPSA-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	737.94
LogP ≤ 5	13.67
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-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole (CID 162780360) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H].

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

The InChIKey is KOOXUCIMTGKNPU-SATITTJPSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-17-33(18-5-1)37-23-10-11-26-42(37)50-52-49(35-21-8-3-9-22-35)53-51(54-50)44-32-36(55-45-29-14-12-24-39(45)40-25-13-15-30-46(40)55)31-43-41-28-16-27-38(47(41)56-48(43)44)34-19-6-2-7-20-34/h1-32H/i3D,8D,9D,21D,22D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole has a molecular weight of 737.94 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 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).