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

C85H135F5O5S5 — CID 173376221

IUPACpentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C17H26OS.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,2-6,9-10,13H2,1H3;5*1H
InChIKeyBZTMKQPJDBWWRU-UHFFFAOYSA-N
MW1492.33 g/mol
LogP25.23
Rot. Bonds30

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

pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376221) has the molecular formula C85H135F5O5S5 and a molecular weight of 1492.33 g/mol. Its IUPAC name is pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376221
Molecular FormulaC85H135F5O5S5
Molecular Weight1492.33 g/mol
Exact Mass1490.88
IUPAC Namepentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C17H26OS.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,2-6,9-10,13H2,1H3;5*1H
InChIKeyBZTMKQPJDBWWRU-UHFFFAOYSA-N
XLogP25.23
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001492.33
LogP ≤ 525.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376221) is pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is BZTMKQPJDBWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H26OS.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,2-6,9-10,13H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-propoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1492.33 g/mol, XLogP of 25.23, 30 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)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).