pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride

C95H115F5O10S5 — CID 173376215

IUPACpentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.F.F.F.F.F
InChIInChI=1S/5C19H22O2S.5FH/c5*1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)21-17-11-13-18(22)14-12-17;;;;;/h5*7-14,22H,2-6H2,1H3;5*1H
InChIKeyKXVYKTJUMCCHJX-UHFFFAOYSA-N
MW1672.28 g/mol
LogP27.35
Rot. Bonds35

About pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride

pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride (PubChem CID 173376215) has the molecular formula C95H115F5O10S5 and a molecular weight of 1672.28 g/mol. Its IUPAC name is pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride.

Molecular Properties

Compound Namepentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
PubChem CID173376215
Molecular FormulaC95H115F5O10S5
Molecular Weight1672.28 g/mol
Exact Mass1670.70
IUPAC Namepentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.F.F.F.F.F
InChIInChI=1S/5C19H22O2S.5FH/c5*1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)21-17-11-13-18(22)14-12-17;;;;;/h5*7-14,22H,2-6H2,1H3;5*1H
InChIKeyKXVYKTJUMCCHJX-UHFFFAOYSA-N
XLogP27.35
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.28
LogP ≤ 527.35
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'}

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Related Compounds

(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918

Frequently Asked Questions

What is the IUPAC name of pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride?
The IUPAC name of pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride (CID 173376215) is pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride.
What is the SMILES notation for pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride?
The canonical SMILES for pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride is CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(S)cc2)cc1.F.F.F.F.F.
What is the InChIKey of pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride?
The InChIKey is KXVYKTJUMCCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/5C19H22O2S.5FH/c5*1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)21-17-11-13-18(22)14-12-17;;;;;/h5*7-14,22H,2-6H2,1H3;5*1H.
What are the key properties of pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride?
pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride has a molecular weight of 1672.28 g/mol, XLogP of 27.35, 35 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride is sourced from PubChem (CID 173376215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).