pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride

C115H175F5O10S5 — CID 173376225

IUPACpentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.F.F.F.F.F
InChIInChI=1S/5C23H34O2S.5FH/c5*1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)23(24)25-21-13-15-22(26)16-14-21;;;;;/h5*13-20,26H,2-12H2,1H3;5*1H
InChIKeyVQGSFRCPARLDDP-UHFFFAOYSA-N
MW1972.98 g/mol
LogP34.18
Rot. Bonds30

About pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride

pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride (PubChem CID 173376225) has the molecular formula C115H175F5O10S5 and a molecular weight of 1972.98 g/mol. Its IUPAC name is pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride.

Molecular Properties

Compound Namepentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
PubChem CID173376225
Molecular FormulaC115H175F5O10S5
Molecular Weight1972.98 g/mol
Exact Mass1971.17
IUPAC Namepentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.F.F.F.F.F
InChIInChI=1S/5C23H34O2S.5FH/c5*1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)23(24)25-21-13-15-22(26)16-14-21;;;;;/h5*13-20,26H,2-12H2,1H3;5*1H
InChIKeyVQGSFRCPARLDDP-UHFFFAOYSA-N
XLogP34.18
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.98
LogP ≤ 534.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123

Frequently Asked Questions

What is the IUPAC name of pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride?
The IUPAC name of pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride (CID 173376225) is pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride.
What is the SMILES notation for pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride?
The canonical SMILES for pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride is CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.CCCCC1CCC(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride?
The InChIKey is VQGSFRCPARLDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C23H34O2S.5FH/c5*1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)23(24)25-21-13-15-22(26)16-14-21;;;;;/h5*13-20,26H,2-12H2,1H3;5*1H.
What are the key properties of pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride?
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride has a molecular weight of 1972.98 g/mol, XLogP of 34.18, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride is sourced from PubChem (CID 173376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).