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

C110H185F5O5S5 — CID 173376300

IUPACpentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C22H36OS.5FH/c5*1-2-3-4-5-6-7-18-23-21-14-10-19(11-15-21)8-9-20-12-16-22(24)17-13-20;;;;;/h5*12-13,16-17,19,21,24H,2-11,14-15,18H2,1H3;5*1H
InChIKeyAFRBEBVOIRPWGG-UHFFFAOYSA-N
MW1843.01 g/mol
LogP34.98
Rot. Bonds55

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

pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376300) has the molecular formula C110H185F5O5S5 and a molecular weight of 1843.01 g/mol. Its IUPAC name is pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376300
Molecular FormulaC110H185F5O5S5
Molecular Weight1843.01 g/mol
Exact Mass1841.27
IUPAC Namepentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C22H36OS.5FH/c5*1-2-3-4-5-6-7-18-23-21-14-10-19(11-15-21)8-9-20-12-16-22(24)17-13-20;;;;;/h5*12-13,16-17,19,21,24H,2-11,14-15,18H2,1H3;5*1H
InChIKeyAFRBEBVOIRPWGG-UHFFFAOYSA-N
XLogP34.98
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds55
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001843.01
LogP ≤ 534.98
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'}

Analyze pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376300) is pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is AFRBEBVOIRPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H36OS.5FH/c5*1-2-3-4-5-6-7-18-23-21-14-10-19(11-15-21)8-9-20-12-16-22(24)17-13-20;;;;;/h5*12-13,16-17,19,21,24H,2-11,14-15,18H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1843.01 g/mol, XLogP of 34.98, 55 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).