2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

C42H28N2S — CID 170532855

IUPAC2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(Nc3c(-c4cccc5sc6ccccc6c45)cccc3-n3c4ccccc4c4ccccc43)cc2)c([2H])c1[2H]
InChIInChI=1S/C42H28N2S/c1-2-12-28(13-3-1)29-24-26-30(27-25-29)43-42-34(33-17-11-23-40-41(33)35-16-6-9-22-39(35)45-40)18-10-21-38(42)44-36-19-7-4-14-31(36)32-15-5-8-20-37(32)44/h1-27,43H/i1D,2D,3D,12D,13D
InChIKeyAAICJIBKUIHZPT-AYAICNHJSA-N
MW597.80 g/mol
LogP12.23
Rot. Bonds5

About 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 170532855) has the molecular formula C42H28N2S and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

Compound Name2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
PubChem CID170532855
Molecular FormulaC42H28N2S
Molecular Weight597.80 g/mol
Exact Mass597.23
IUPAC Name2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(Nc3c(-c4cccc5sc6ccccc6c45)cccc3-n3c4ccccc4c4ccccc43)cc2)c([2H])c1[2H]
InChIInChI=1S/C42H28N2S/c1-2-12-28(13-3-1)29-24-26-30(27-25-29)43-42-34(33-17-11-23-40-41(33)35-16-6-9-22-39(35)45-40)18-10-21-38(42)44-36-19-7-4-14-31(36)32-15-5-8-20-37(32)44/h1-27,43H/i1D,2D,3D,12D,13D
InChIKeyAAICJIBKUIHZPT-AYAICNHJSA-N
XLogP12.23
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 512.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-[1-tert-butyl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole
CID 153490596
9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 157149813
3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 177077367
9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole
CID 171578172
[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane
CID 168762689
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
4-dibenzothiophen-1-yl-N-phenylaniline
CID 134240778
2-carbazol-9-yl-9-[8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazole
CID 170517861
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene
CID 176583173
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 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
The IUPAC name of 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 170532855) is 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.
What is the SMILES notation for 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
The canonical SMILES for 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2ccc(Nc3c(-c4cccc5sc6ccccc6c45)cccc3-n3c4ccccc4c4ccccc43)cc2)c([2H])c1[2H].
What is the InChIKey of 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
The InChIKey is AAICJIBKUIHZPT-AYAICNHJSA-N. The full InChI is InChI=1S/C42H28N2S/c1-2-12-28(13-3-1)29-24-26-30(27-25-29)43-42-34(33-17-11-23-40-41(33)35-16-6-9-22-39(35)45-40)18-10-21-38(42)44-36-19-7-4-14-31(36)32-15-5-8-20-37(32)44/h1-27,43H/i1D,2D,3D,12D,13D.
What are the key properties of 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?
2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 597.80 g/mol, XLogP of 12.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-dibenzothiophen-1-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 170532855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).