1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine

C36H42N4S — CID 175535293

IUPAC1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine
SMILESCc1ccc(-c2cccc(Sc3cccc(-c4ccc(C)cc4C)c3N3CCNCC3)c2N2CCNCC2)c(C)c1
InChIInChI=1S/C36H42N4S/c1-25-11-13-29(27(3)23-25)31-7-5-9-33(35(31)39-19-15-37-16-20-39)41-34-10-6-8-32(30-14-12-26(2)24-28(30)4)36(34)40-21-17-38-18-22-40/h5-14,23-24,37-38H,15-22H2,1-4H3
InChIKeyCMASULBJSQHJDY-UHFFFAOYSA-N
MW562.83 g/mol
LogP7.22
Rot. Bonds6

About 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine

1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine (PubChem CID 175535293) has the molecular formula C36H42N4S and a molecular weight of 562.83 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine
PubChem CID175535293
Molecular FormulaC36H42N4S
Molecular Weight562.83 g/mol
Exact Mass562.31
IUPAC Name1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine
SMILESCc1ccc(-c2cccc(Sc3cccc(-c4ccc(C)cc4C)c3N3CCNCC3)c2N2CCNCC2)c(C)c1
InChIInChI=1S/C36H42N4S/c1-25-11-13-29(27(3)23-25)31-7-5-9-33(35(31)39-19-15-37-16-20-39)41-34-10-6-8-32(30-14-12-26(2)24-28(30)4)36(34)40-21-17-38-18-22-40/h5-14,23-24,37-38H,15-22H2,1-4H3
InChIKeyCMASULBJSQHJDY-UHFFFAOYSA-N
XLogP7.22
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.83
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine (CID 175535293) is 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine is Cc1ccc(-c2cccc(Sc3cccc(-c4ccc(C)cc4C)c3N3CCNCC3)c2N2CCNCC2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine?
The InChIKey is CMASULBJSQHJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4S/c1-25-11-13-29(27(3)23-25)31-7-5-9-33(35(31)39-19-15-37-16-20-39)41-34-10-6-8-32(30-14-12-26(2)24-28(30)4)36(34)40-21-17-38-18-22-40/h5-14,23-24,37-38H,15-22H2,1-4H3.
What are the key properties of 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine?
1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine has a molecular weight of 562.83 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)-6-[3-(2,4-dimethylphenyl)-2-piperazin-1-ylphenyl]sulfanylphenyl]piperazine is sourced from PubChem (CID 175535293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).