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

C105H175F5O5S5 — CID 173376071

IUPACpentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C21H34OS.5FH/c5*1-2-3-4-5-6-17-22-20-13-9-18(10-14-20)7-8-19-11-15-21(23)16-12-19;;;;;/h5*11-12,15-16,18,20,23H,2-10,13-14,17H2,1H3;5*1H
InChIKeySMAOOPIFBKHQSI-UHFFFAOYSA-N
MW1772.87 g/mol
LogP33.03
Rot. Bonds50

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

pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376071) has the molecular formula C105H175F5O5S5 and a molecular weight of 1772.87 g/mol. Its IUPAC name is pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376071
Molecular FormulaC105H175F5O5S5
Molecular Weight1772.87 g/mol
Exact Mass1771.20
IUPAC Namepentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C21H34OS.5FH/c5*1-2-3-4-5-6-17-22-20-13-9-18(10-14-20)7-8-19-11-15-21(23)16-12-19;;;;;/h5*11-12,15-16,18,20,23H,2-10,13-14,17H2,1H3;5*1H
InChIKeySMAOOPIFBKHQSI-UHFFFAOYSA-N
XLogP33.03
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001772.87
LogP ≤ 533.03
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-heptoxycyclohexyl)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-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376071) is pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is SMAOOPIFBKHQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H34OS.5FH/c5*1-2-3-4-5-6-17-22-20-13-9-18(10-14-20)7-8-19-11-15-21(23)16-12-19;;;;;/h5*11-12,15-16,18,20,23H,2-10,13-14,17H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1772.87 g/mol, XLogP of 33.03, 50 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).