1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine

C37H36N2S — CID 118105441

IUPAC1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
SMILESCc1ccc(Sc2ccccc2N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C37H36N2S/c1-29-22-23-35(30(2)28-29)40-36-21-13-12-20-34(36)38-24-26-39(27-25-38)37(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-23,28H,24-27H2,1-2H3
InChIKeyKEZLPDHUXBKOQJ-UHFFFAOYSA-N
MW540.78 g/mol
LogP8.57
Rot. Bonds7

About 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine (PubChem CID 118105441) has the molecular formula C37H36N2S and a molecular weight of 540.78 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
PubChem CID118105441
Molecular FormulaC37H36N2S
Molecular Weight540.78 g/mol
Exact Mass540.26
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
SMILESCc1ccc(Sc2ccccc2N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C37H36N2S/c1-29-22-23-35(30(2)28-29)40-36-21-13-12-20-34(36)38-24-26-39(27-25-38)37(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-23,28H,24-27H2,1-2H3
InChIKeyKEZLPDHUXBKOQJ-UHFFFAOYSA-N
XLogP8.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine (CID 118105441) is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine is Cc1ccc(Sc2ccccc2N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine?
The InChIKey is KEZLPDHUXBKOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2S/c1-29-22-23-35(30(2)28-29)40-36-21-13-12-20-34(36)38-24-26-39(27-25-38)37(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-23,28H,24-27H2,1-2H3.
What are the key properties of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine?
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine has a molecular weight of 540.78 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine is sourced from PubChem (CID 118105441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).