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

C80H105F5O5S5 — CID 173376089

IUPACpentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H20OS.5FH/c5*1-2-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14;;;;;/h5*7-8,11-13,15,18H,2,5-6,9-10H2,1H3;5*1H
InChIKeyLUNLZIUNBMGQMO-UHFFFAOYSA-N
MW1402.04 g/mol
LogP20.37
Rot. Bonds10

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

pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (PubChem CID 173376089) has the molecular formula C80H105F5O5S5 and a molecular weight of 1402.04 g/mol. Its IUPAC name is pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
PubChem CID173376089
Molecular FormulaC80H105F5O5S5
Molecular Weight1402.04 g/mol
Exact Mass1400.65
IUPAC Namepentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H20OS.5FH/c5*1-2-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14;;;;;/h5*7-8,11-13,15,18H,2,5-6,9-10H2,1H3;5*1H
InChIKeyLUNLZIUNBMGQMO-UHFFFAOYSA-N
XLogP20.37
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001402.04
LogP ≤ 520.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376071
Pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376076
Pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376140
Pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376159
Pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
CID 173376192
Pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376193
Pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
CID 173376212
Pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376221
Pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
CID 173376236
Pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376238
Pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
CID 173376265
Pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376300

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (CID 173376089) is pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The InChIKey is LUNLZIUNBMGQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/5C16H20OS.5FH/c5*1-2-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14;;;;;/h5*7-8,11-13,15,18H,2,5-6,9-10H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride has a molecular weight of 1402.04 g/mol, XLogP of 20.37, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).