(3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine

C50H42BCl4NO4S3 — CID 159031555

IUPAC(3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine
SMILESCC(=NCS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)Cc1ccccc1S2.CC(c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)Cc1ccccc1S2.OB(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21NO2S2.C21H16Cl2S.C6H5BCl2O2/c1-16-7-10-21(11-8-16)28(25,26)15-24-17(2)18-9-12-23-20(13-18)14-19-5-3-4-6-22(19)27-23;1-13(15-6-8-18(22)19(23)12-15)14-7-9-21-17(10-14)11-16-4-2-3-5-20(16)24-21;8-5-2-1-4(7(10)11)3-6(5)9/h3-13H,14-15H2,1-2H3;2-10,12-13H,11H2,1H3;1-3,10-11H
InChIKeyJUYKFTARQHPGRD-UHFFFAOYSA-N
MW969.71 g/mol
LogP13.16
Rot. Bonds7

About (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine

(3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine (PubChem CID 159031555) has the molecular formula C50H42BCl4NO4S3 and a molecular weight of 969.71 g/mol. Its IUPAC name is (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine.

Molecular Properties

Compound Name(3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine
PubChem CID159031555
Molecular FormulaC50H42BCl4NO4S3
Molecular Weight969.71 g/mol
Exact Mass967.11
IUPAC Name(3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine
SMILESCC(=NCS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)Cc1ccccc1S2.CC(c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)Cc1ccccc1S2.OB(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21NO2S2.C21H16Cl2S.C6H5BCl2O2/c1-16-7-10-21(11-8-16)28(25,26)15-24-17(2)18-9-12-23-20(13-18)14-19-5-3-4-6-22(19)27-23;1-13(15-6-8-18(22)19(23)12-15)14-7-9-21-17(10-14)11-16-4-2-3-5-20(16)24-21;8-5-2-1-4(7(10)11)3-6(5)9/h3-13H,14-15H2,1-2H3;2-10,12-13H,11H2,1H3;1-3,10-11H
InChIKeyJUYKFTARQHPGRD-UHFFFAOYSA-N
XLogP13.16
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.71
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine?
The IUPAC name of (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine (CID 159031555) is (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine.
What is the SMILES notation for (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine?
The canonical SMILES for (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine is CC(=NCS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)Cc1ccccc1S2.CC(c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)Cc1ccccc1S2.OB(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine?
The InChIKey is JUYKFTARQHPGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S2.C21H16Cl2S.C6H5BCl2O2/c1-16-7-10-21(11-8-16)28(25,26)15-24-17(2)18-9-12-23-20(13-18)14-19-5-3-4-6-22(19)27-23;1-13(15-6-8-18(22)19(23)12-15)14-7-9-21-17(10-14)11-16-4-2-3-5-20(16)24-21;8-5-2-1-4(7(10)11)3-6(5)9/h3-13H,14-15H2,1-2H3;2-10,12-13H,11H2,1H3;1-3,10-11H.
What are the key properties of (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine?
(3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine has a molecular weight of 969.71 g/mol, XLogP of 13.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)boronic acid;2-[1-(3,4-dichlorophenyl)ethyl]-9H-thioxanthene;N-[(4-methylphenyl)sulfonylmethyl]-1-(9H-thioxanthen-2-yl)ethanimine is sourced from PubChem (CID 159031555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).