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

C100H165F5O5S5 — CID 173376076

IUPACpentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C20H32OS.5FH/c5*1-2-3-4-5-16-21-19-12-8-17(9-13-19)6-7-18-10-14-20(22)15-11-18;;;;;/h5*10-11,14-15,17,19,22H,2-9,12-13,16H2,1H3;5*1H
InChIKeyXAOMJGMMKWWYJT-UHFFFAOYSA-N
MW1702.74 g/mol
LogP31.08
Rot. Bonds45

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

pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376076) has the molecular formula C100H165F5O5S5 and a molecular weight of 1702.74 g/mol. Its IUPAC name is pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376076
Molecular FormulaC100H165F5O5S5
Molecular Weight1702.74 g/mol
Exact Mass1701.12
IUPAC Namepentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C20H32OS.5FH/c5*1-2-3-4-5-16-21-19-12-8-17(9-13-19)6-7-18-10-14-20(22)15-11-18;;;;;/h5*10-11,14-15,17,19,22H,2-9,12-13,16H2,1H3;5*1H
InChIKeyXAOMJGMMKWWYJT-UHFFFAOYSA-N
XLogP31.08
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001702.74
LogP ≤ 531.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376076) is pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is XAOMJGMMKWWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H32OS.5FH/c5*1-2-3-4-5-16-21-19-12-8-17(9-13-19)6-7-18-10-14-20(22)15-11-18;;;;;/h5*10-11,14-15,17,19,22H,2-9,12-13,16H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1702.74 g/mol, XLogP of 31.08, 45 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).