bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)

C96H79F14IO12S3 — CID 159618359

IUPACbis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(O)c1cc(F)cc(F)c1[O-].O=C(O)c1ccccc1[O-].O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H13S.2C18H15S.C7H4F2O3.C7H6O3.2C4H2F6O3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;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;8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10;2*5-3(6,7)2(13,1(11)12)4(8,9)10/h7-14H,1-6H3;1-13H;2*1-15H;1-2,10H,(H,11,12);1-4,8H,(H,9,10);2*13H,(H,11,12)/q4*+1;;;;/p-4
InChIKeyMNOPQJUPMNDWIW-UHFFFAOYSA-J
MW1913.75 g/mol
LogP18.08
Rot. Bonds13

About bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)

bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium) (PubChem CID 159618359) has the molecular formula C96H79F14IO12S3 and a molecular weight of 1913.75 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)
PubChem CID159618359
Molecular FormulaC96H79F14IO12S3
Molecular Weight1913.75 g/mol
Exact Mass1912.36
IUPAC Namebis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(O)c1cc(F)cc(F)c1[O-].O=C(O)c1ccccc1[O-].O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H13S.2C18H15S.C7H4F2O3.C7H6O3.2C4H2F6O3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;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;8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10;2*5-3(6,7)2(13,1(11)12)4(8,9)10/h7-14H,1-6H3;1-13H;2*1-15H;1-2,10H,(H,11,12);1-4,8H,(H,9,10);2*13H,(H,11,12)/q4*+1;;;;/p-4
InChIKeyMNOPQJUPMNDWIW-UHFFFAOYSA-J
XLogP18.08
TPSA241.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001913.75
LogP ≤ 518.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium) with MolForge

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Related Compounds

bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 161051848
2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium
CID 158106620
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
2-carboxyphenolate carbonate
CID 54676053
2-carboxyphenolate;ethane;methane
CID 158005371
2-carboxyphenolate;gold(1+)
CID 54682314
copper bis(2-carboxyphenolate)
CID 54683201
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
triazanium;tris(2-carboxyphenolate)
CID 172802459

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium) (CID 159618359) is bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium).
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium) is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(O)c1cc(F)cc(F)c1[O-].O=C(O)c1ccccc1[O-].O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)?
The InChIKey is MNOPQJUPMNDWIW-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H26I.C18H13S.2C18H15S.C7H4F2O3.C7H6O3.2C4H2F6O3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;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;8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10;2*5-3(6,7)2(13,1(11)12)4(8,9)10/h7-14H,1-6H3;1-13H;2*1-15H;1-2,10H,(H,11,12);1-4,8H,(H,9,10);2*13H,(H,11,12)/q4*+1;;;;/p-4.
What are the key properties of bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)?
bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium) has a molecular weight of 1913.75 g/mol, XLogP of 18.08, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium) is sourced from PubChem (CID 159618359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).