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

C85H115F5O5S5 — CID 173376238

IUPACpentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C17H22OS.5FH/c5*1-2-13-18-16-9-5-14(6-10-16)3-4-15-7-11-17(19)12-8-15;;;;;/h5*7-8,11-12,14,16,19H,2,5-6,9-10,13H2,1H3;5*1H
InChIKeyBQWSACDDMBDKQQ-UHFFFAOYSA-N
MW1472.17 g/mol
LogP22.32
Rot. Bonds15

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

pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (PubChem CID 173376238) has the molecular formula C85H115F5O5S5 and a molecular weight of 1472.17 g/mol. Its IUPAC name is pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
PubChem CID173376238
Molecular FormulaC85H115F5O5S5
Molecular Weight1472.17 g/mol
Exact Mass1470.73
IUPAC Namepentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C17H22OS.5FH/c5*1-2-13-18-16-9-5-14(6-10-16)3-4-15-7-11-17(19)12-8-15;;;;;/h5*7-8,11-12,14,16,19H,2,5-6,9-10,13H2,1H3;5*1H
InChIKeyBQWSACDDMBDKQQ-UHFFFAOYSA-N
XLogP22.32
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.17
LogP ≤ 522.32
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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Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (CID 173376238) is pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The InChIKey is BQWSACDDMBDKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H22OS.5FH/c5*1-2-13-18-16-9-5-14(6-10-16)3-4-15-7-11-17(19)12-8-15;;;;;/h5*7-8,11-12,14,16,19H,2,5-6,9-10,13H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride has a molecular weight of 1472.17 g/mol, XLogP of 22.32, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-propoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).