pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride

C80H125F5S5 — CID 173376062

IUPACpentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
SMILESCCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H24S.5FH/c5*1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15;;;;;/h5*9-14,17H,2-8H2,1H3;5*1H
InChIKeyFPIFAEWDPLPBEZ-UHFFFAOYSA-N
MW1342.20 g/mol
LogP27.96
Rot. Bonds20

About pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride

pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride (PubChem CID 173376062) has the molecular formula C80H125F5S5 and a molecular weight of 1342.20 g/mol. Its IUPAC name is pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
PubChem CID173376062
Molecular FormulaC80H125F5S5
Molecular Weight1342.20 g/mol
Exact Mass1340.83
IUPAC Namepentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
SMILESCCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C16H24S.5FH/c5*1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15;;;;;/h5*9-14,17H,2-8H2,1H3;5*1H
InChIKeyFPIFAEWDPLPBEZ-UHFFFAOYSA-N
XLogP27.96
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.20
LogP ≤ 527.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
CID 173376017
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
4-(4-butylcyclohexyl)-N-methylaniline
CID 21348956
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
CID 173376094
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938

Frequently Asked Questions

What is the IUPAC name of pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride (CID 173376062) is pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride is CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.CCCCC1CCC(c2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride?
The InChIKey is FPIFAEWDPLPBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C16H24S.5FH/c5*1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15;;;;;/h5*9-14,17H,2-8H2,1H3;5*1H.
What are the key properties of pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride?
pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride has a molecular weight of 1342.20 g/mol, XLogP of 27.96, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).