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

C45H28N4S — CID 165166047

IUPAC9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4cccc5c4sc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H28N4S/c1-4-13-29(14-5-1)32-23-25-35-34-19-10-11-21-38(34)49(40(35)27-32)39-22-12-20-37-36-26-24-33(28-41(36)50-42(37)39)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i1D,4D,5D,13D,14D
InChIKeyWVNVCZUABPBWDR-IKCIEKSKSA-N
MW661.84 g/mol
LogP12.00
Rot. Bonds5

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

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 165166047) has the molecular formula C45H28N4S and a molecular weight of 661.84 g/mol. Its IUPAC name is 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

Compound Name9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
PubChem CID165166047
Molecular FormulaC45H28N4S
Molecular Weight661.84 g/mol
Exact Mass661.23
IUPAC Name9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4cccc5c4sc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H28N4S/c1-4-13-29(14-5-1)32-23-25-35-34-19-10-11-21-38(34)49(40(35)27-32)39-22-12-20-37-36-26-24-33(28-41(36)50-42(37)39)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i1D,4D,5D,13D,14D
InChIKeyWVNVCZUABPBWDR-IKCIEKSKSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 165166080
9-[7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-4-yl]carbazole
CID 169010577
11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[a]carbazole
CID 170412166
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
9-[7-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-4-yl]carbazole
CID 169010769
9-[8-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 162055550
9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 166952583
7-dibenzothiophen-4-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 166591963
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]carbazole
CID 169011465
9-[7-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-4-yl]carbazole
CID 169011347
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-(4-phenylphenyl)carbazole
CID 154601872
9-[6-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazole;9-[6-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazole;9-[6-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazole
CID 158503145

Frequently Asked Questions

What is the IUPAC name of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The IUPAC name of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 165166047) is 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole.
What is the SMILES notation for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The canonical SMILES for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4cccc5c4sc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c2)c([2H])c1[2H].
What is the InChIKey of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The InChIKey is WVNVCZUABPBWDR-IKCIEKSKSA-N. The full InChI is InChI=1S/C45H28N4S/c1-4-13-29(14-5-1)32-23-25-35-34-19-10-11-21-38(34)49(40(35)27-32)39-22-12-20-37-36-26-24-33(28-41(36)50-42(37)39)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i1D,4D,5D,13D,14D.
What are the key properties of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 165166047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).