phenyl-bis(2,4,6-tripentylphenyl)sulfanium

C48H75S+ — CID 157144035

IUPACphenyl-bis(2,4,6-tripentylphenyl)sulfanium
SMILESCCCCCc1cc(CCCCC)c([S+](c2ccccc2)c2c(CCCCC)cc(CCCCC)cc2CCCCC)c(CCCCC)c1
InChIInChI=1S/C48H75S/c1-7-13-20-28-40-36-42(30-22-15-9-3)47(43(37-40)31-23-16-10-4)49(46-34-26-19-27-35-46)48-44(32-24-17-11-5)38-41(29-21-14-8-2)39-45(48)33-25-18-12-6/h19,26-27,34-39H,7-18,20-25,28-33H2,1-6H3/q+1
InChIKeyYNBHBWOOAGHMRN-UHFFFAOYSA-N
MW684.20 g/mol
LogP15.18
Rot. Bonds27

About phenyl-bis(2,4,6-tripentylphenyl)sulfanium

phenyl-bis(2,4,6-tripentylphenyl)sulfanium (PubChem CID 157144035) has the molecular formula C48H75S+ and a molecular weight of 684.20 g/mol. Its IUPAC name is phenyl-bis(2,4,6-tripentylphenyl)sulfanium.

Molecular Properties

Compound Namephenyl-bis(2,4,6-tripentylphenyl)sulfanium
PubChem CID157144035
Molecular FormulaC48H75S+
Molecular Weight684.20 g/mol
Exact Mass683.56
IUPAC Namephenyl-bis(2,4,6-tripentylphenyl)sulfanium
SMILESCCCCCc1cc(CCCCC)c([S+](c2ccccc2)c2c(CCCCC)cc(CCCCC)cc2CCCCC)c(CCCCC)c1
InChIInChI=1S/C48H75S/c1-7-13-20-28-40-36-42(30-22-15-9-3)47(43(37-40)31-23-16-10-4)49(46-34-26-19-27-35-46)48-44(32-24-17-11-5)38-41(29-21-14-8-2)39-45(48)33-25-18-12-6/h19,26-27,34-39H,7-18,20-25,28-33H2,1-6H3/q+1
InChIKeyYNBHBWOOAGHMRN-UHFFFAOYSA-N
XLogP15.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.20
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl-bis(2,4,6-tripentylphenyl)sulfanium?
The IUPAC name of phenyl-bis(2,4,6-tripentylphenyl)sulfanium (CID 157144035) is phenyl-bis(2,4,6-tripentylphenyl)sulfanium.
What is the SMILES notation for phenyl-bis(2,4,6-tripentylphenyl)sulfanium?
The canonical SMILES for phenyl-bis(2,4,6-tripentylphenyl)sulfanium is CCCCCc1cc(CCCCC)c([S+](c2ccccc2)c2c(CCCCC)cc(CCCCC)cc2CCCCC)c(CCCCC)c1.
What is the InChIKey of phenyl-bis(2,4,6-tripentylphenyl)sulfanium?
The InChIKey is YNBHBWOOAGHMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75S/c1-7-13-20-28-40-36-42(30-22-15-9-3)47(43(37-40)31-23-16-10-4)49(46-34-26-19-27-35-46)48-44(32-24-17-11-5)38-41(29-21-14-8-2)39-45(48)33-25-18-12-6/h19,26-27,34-39H,7-18,20-25,28-33H2,1-6H3/q+1.
What are the key properties of phenyl-bis(2,4,6-tripentylphenyl)sulfanium?
phenyl-bis(2,4,6-tripentylphenyl)sulfanium has a molecular weight of 684.20 g/mol, XLogP of 15.18, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis(2,4,6-tripentylphenyl)sulfanium is sourced from PubChem (CID 157144035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).