pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride

C100H150Cl5F5O10S5 — CID 173376059

IUPACpentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.F.F.F.F.F
InChIInChI=1S/5C20H29ClO2S.5FH/c5*1-2-3-4-5-6-7-15-8-10-16(11-9-15)20(22)23-17-12-13-19(24)18(21)14-17;;;;;/h5*12-16,24H,2-11H2,1H3;5*1H
InChIKeyKIAUKFYTWYKEPG-UHFFFAOYSA-N
MW1944.88 g/mol
LogP34.27
Rot. Bonds40

About pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride

pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride (PubChem CID 173376059) has the molecular formula C100H150Cl5F5O10S5 and a molecular weight of 1944.88 g/mol. Its IUPAC name is pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride.

Molecular Properties

Compound Namepentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
PubChem CID173376059
Molecular FormulaC100H150Cl5F5O10S5
Molecular Weight1944.88 g/mol
Exact Mass1940.82
IUPAC Namepentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.F.F.F.F.F
InChIInChI=1S/5C20H29ClO2S.5FH/c5*1-2-3-4-5-6-7-15-8-10-16(11-9-15)20(22)23-17-12-13-19(24)18(21)14-17;;;;;/h5*12-16,24H,2-11H2,1H3;5*1H
InChIKeyKIAUKFYTWYKEPG-UHFFFAOYSA-N
XLogP34.27
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001944.88
LogP ≤ 534.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
CID 54452770
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 70560451
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341

Frequently Asked Questions

What is the IUPAC name of pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride?
The IUPAC name of pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride (CID 173376059) is pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride.
What is the SMILES notation for pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride?
The canonical SMILES for pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride is CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.CCCCCCCC1CCC(C(=O)Oc2ccc(S)c(Cl)c2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride?
The InChIKey is KIAUKFYTWYKEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H29ClO2S.5FH/c5*1-2-3-4-5-6-7-15-8-10-16(11-9-15)20(22)23-17-12-13-19(24)18(21)14-17;;;;;/h5*12-16,24H,2-11H2,1H3;5*1H.
What are the key properties of pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride?
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride has a molecular weight of 1944.88 g/mol, XLogP of 34.27, 40 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride is sourced from PubChem (CID 173376059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).