4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)

C169H141F10IO20S6 — CID 167638628

IUPAC4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)
SMILESC=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.CC1(OC(=O)CCC(F)(F)C(=O)[O-])CCCC1.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(O)c1c([O-])cccc1O.O=C(O)c1ccc(OCc2ccc(I)cc2)cc1[O-].O=C(O)c1ccccc1[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H12F3S.2C18H13S.2C18H15S.C14H20F2O2.C14H11IO4.C11H16F2O4.C8H8O3.C7H6O4.C7H6O3/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17)14(15,16)12(18)13-5-9-2-10(6-13)4-11(3-9)7-13;15-10-3-1-9(2-4-10)8-19-11-5-6-12(14(17)18)13(16)7-11;1-10(5-2-3-6-10)17-8(14)4-7-11(12,13)9(15)16;1-5-2-3-6(8(10)11)7(9)4-5;8-4-2-1-3-5(9)6(4)7(10)11;8-6-4-2-1-3-5(6)7(9)10/h2*1-12H;2*1-13H;2*1-15H;9-12,17-18H,1-7H2;1-7,16H,8H2,(H,17,18);2-7H2,1H3,(H,15,16);2-4,9H,1H3,(H,10,11);1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6
InChIKeyOVQCQXUNVIYMEJ-UHFFFAOYSA-H
MW3001.25 g/mol
LogP38.56
Rot. Bonds29

About 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)

4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium) (PubChem CID 167638628) has the molecular formula C169H141F10IO20S6 and a molecular weight of 3001.25 g/mol. Its IUPAC name is 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium).

Molecular Properties

Compound Name4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)
PubChem CID167638628
Molecular FormulaC169H141F10IO20S6
Molecular Weight3001.25 g/mol
Exact Mass2998.72
IUPAC Name4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)
SMILESC=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.CC1(OC(=O)CCC(F)(F)C(=O)[O-])CCCC1.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(O)c1c([O-])cccc1O.O=C(O)c1ccc(OCc2ccc(I)cc2)cc1[O-].O=C(O)c1ccccc1[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H12F3S.2C18H13S.2C18H15S.C14H20F2O2.C14H11IO4.C11H16F2O4.C8H8O3.C7H6O4.C7H6O3/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17)14(15,16)12(18)13-5-9-2-10(6-13)4-11(3-9)7-13;15-10-3-1-9(2-4-10)8-19-11-5-6-12(14(17)18)13(16)7-11;1-10(5-2-3-6-10)17-8(14)4-7-11(12,13)9(15)16;1-5-2-3-6(8(10)11)7(9)4-5;8-4-2-1-3-5(9)6(4)7(10)11;8-6-4-2-1-3-5(6)7(9)10/h2*1-12H;2*1-13H;2*1-15H;9-12,17-18H,1-7H2;1-7,16H,8H2,(H,17,18);2-7H2,1H3,(H,15,16);2-4,9H,1H3,(H,10,11);1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6
InChIKeyOVQCQXUNVIYMEJ-UHFFFAOYSA-H
XLogP38.56
TPSA380.62 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003001.25
LogP ≤ 538.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)?
The IUPAC name of 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium) (CID 167638628) is 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium).
What is the SMILES notation for 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)?
The canonical SMILES for 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium) is C=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.CC1(OC(=O)CCC(F)(F)C(=O)[O-])CCCC1.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(O)c1c([O-])cccc1O.O=C(O)c1ccc(OCc2ccc(I)cc2)cc1[O-].O=C(O)c1ccccc1[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)?
The InChIKey is OVQCQXUNVIYMEJ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C18H12F3S.2C18H13S.2C18H15S.C14H20F2O2.C14H11IO4.C11H16F2O4.C8H8O3.C7H6O4.C7H6O3/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(17)14(15,16)12(18)13-5-9-2-10(6-13)4-11(3-9)7-13;15-10-3-1-9(2-4-10)8-19-11-5-6-12(14(17)18)13(16)7-11;1-10(5-2-3-6-10)17-8(14)4-7-11(12,13)9(15)16;1-5-2-3-6(8(10)11)7(9)4-5;8-4-2-1-3-5(9)6(4)7(10)11;8-6-4-2-1-3-5(6)7(9)10/h2*1-12H;2*1-13H;2*1-15H;9-12,17-18H,1-7H2;1-7,16H,8H2,(H,17,18);2-7H2,1H3,(H,15,16);2-4,9H,1H3,(H,10,11);1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6.
What are the key properties of 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium)?
4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium) has a molecular weight of 3001.25 g/mol, XLogP of 38.56, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3,3-difluoro-4-hydroxybut-1-en-2-olate;2-carboxy-3-hydroxyphenolate;2-carboxy-5-[(4-iodophenyl)methoxy]phenolate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis(5-phenyldibenzothiophen-5-ium);bis(triphenylsulfanium);bis(tris(4-fluorophenyl)sulfanium) is sourced from PubChem (CID 167638628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).