9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole

C57H35N5S — CID 162780363

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

9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 162780363) has the molecular formula C57H35N5S and a molecular weight of 827.04 g/mol. Its IUPAC name is 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 162780363
• Molecular Formula: C57H35N5S
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.29
• IUPAC Name: 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)sc2c(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)n4)cc(-n4c5ccccc5c5ccccc54)cc23)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5S/c1-3-16-36(17-4-1)38-30-31-46-47-34-41(62-51-28-13-9-24-44(51)45-25-10-14-29-52(45)62)35-48(54(47)63-53(46)33-38)57-59-55(37-18-5-2-6-19-37)58-56(60-57)39-20-15-21-40(32-39)61-49-26-11-7-22-42(49)43-23-8-12-27-50(43)61/h1-35H/i1D,3D,4D,16D,17D
• InChIKey: QHVWVWGHQYRMSA-DQWZHVRJSA-N
• XLogP: 15.10
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.04
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 162780363) is 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)sc2c(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)n4)cc(-n4c5ccccc5c5ccccc54)cc23)c([2H])c1[2H].

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

The InChIKey is QHVWVWGHQYRMSA-DQWZHVRJSA-N. The full InChI is InChI=1S/C57H35N5S/c1-3-16-36(17-4-1)38-30-31-46-47-34-41(62-51-28-13-9-24-44(51)45-25-10-14-29-52(45)62)35-48(54(47)63-53(46)33-38)57-59-55(37-18-5-2-6-19-37)58-56(60-57)39-20-15-21-40(32-39)61-49-26-11-7-22-42(49)43-23-8-12-27-50(43)61/h1-35H/i1D,3D,4D,16D,17D.

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

9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 827.04 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[2-carbazol-9-yl-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 162780363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).