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

C90H145F5O5S5 — CID 173376193

IUPACpentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C18H28OS.5FH/c5*1-2-3-14-19-17-10-6-15(7-11-17)4-5-16-8-12-18(20)13-9-16;;;;;/h5*8-9,12-13,15,17,20H,2-7,10-11,14H2,1H3;5*1H
InChIKeyNBEMYELRLYWQBA-UHFFFAOYSA-N
MW1562.47 g/mol
LogP27.18
Rot. Bonds35

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

pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376193) has the molecular formula C90H145F5O5S5 and a molecular weight of 1562.47 g/mol. Its IUPAC name is pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376193
Molecular FormulaC90H145F5O5S5
Molecular Weight1562.47 g/mol
Exact Mass1560.96
IUPAC Namepentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C18H28OS.5FH/c5*1-2-3-14-19-17-10-6-15(7-11-17)4-5-16-8-12-18(20)13-9-16;;;;;/h5*8-9,12-13,15,17,20H,2-7,10-11,14H2,1H3;5*1H
InChIKeyNBEMYELRLYWQBA-UHFFFAOYSA-N
XLogP27.18
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001562.47
LogP ≤ 527.18
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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Related Compounds

4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol
CID 173376301
4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
CID 173376094
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-[(4-butoxycyclohexyl)methoxy]-4-ethylbenzene
CID 59982551
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376407
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376193) is pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.CCCCOC1CCC(CCc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is NBEMYELRLYWQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H28OS.5FH/c5*1-2-3-14-19-17-10-6-15(7-11-17)4-5-16-8-12-18(20)13-9-16;;;;;/h5*8-9,12-13,15,17,20H,2-7,10-11,14H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1562.47 g/mol, XLogP of 27.18, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).