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

C80H125F5O5S5 — CID 173376140

IUPACpentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H24OS.5FH/c5*1-2-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14;;;;;/h5*7-8,11-13,15,18H,2-6,9-10H2,1H3;5*1H
InChIKeyKIKWWTGJWBSZEV-UHFFFAOYSA-N
MW1422.20 g/mol
LogP23.28
Rot. Bonds25

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

pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376140) has the molecular formula C80H125F5O5S5 and a molecular weight of 1422.20 g/mol. Its IUPAC name is pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376140
Molecular FormulaC80H125F5O5S5
Molecular Weight1422.20 g/mol
Exact Mass1420.81
IUPAC Namepentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H24OS.5FH/c5*1-2-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14;;;;;/h5*7-8,11-13,15,18H,2-6,9-10H2,1H3;5*1H
InChIKeyKIKWWTGJWBSZEV-UHFFFAOYSA-N
XLogP23.28
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.20
LogP ≤ 523.28
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-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376140) is pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.CCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is KIKWWTGJWBSZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/5C16H24OS.5FH/c5*1-2-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18)12-8-14;;;;;/h5*7-8,11-13,15,18H,2-6,9-10H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1422.20 g/mol, XLogP of 23.28, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).