pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride

C85H115F5S5 — CID 173376296

IUPACpentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C17H22S.5FH/c5*1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18)13-11-16;;;;;/h5*10-15,18H,2-7H2,1H3;5*1H
InChIKeyILHYXOTWLVKWDI-UHFFFAOYSA-N
MW1392.18 g/mol
LogP25.43
Rot. Bonds10

About pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride

pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (PubChem CID 173376296) has the molecular formula C85H115F5S5 and a molecular weight of 1392.18 g/mol. Its IUPAC name is pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
PubChem CID173376296
Molecular FormulaC85H115F5S5
Molecular Weight1392.18 g/mol
Exact Mass1390.75
IUPAC Namepentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C17H22S.5FH/c5*1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18)13-11-16;;;;;/h5*10-15,18H,2-7H2,1H3;5*1H
InChIKeyILHYXOTWLVKWDI-UHFFFAOYSA-N
XLogP25.43
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.18
LogP ≤ 525.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (CID 173376296) is pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.CCCC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The InChIKey is ILHYXOTWLVKWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H22S.5FH/c5*1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18)13-11-16;;;;;/h5*10-15,18H,2-7H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride has a molecular weight of 1392.18 g/mol, XLogP of 25.43, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).