bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate

C43H43F3I2O6S2 — CID 159873430

IUPACbis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C20H26I.C12H10I.C10H8O3S.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2-1(3,4)8(5,6)7/h7-14H,1-6H3;1-10H;1-7H,(H,11,12,13);(H,5,6,7)/q2*+1;;/p-2
InChIKeyNSPFWYJLIMNJGI-UHFFFAOYSA-L
MW1030.75 g/mol
LogP4.02
Rot. Bonds5

About bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate

bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate (PubChem CID 159873430) has the molecular formula C43H43F3I2O6S2 and a molecular weight of 1030.75 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
PubChem CID159873430
Molecular FormulaC43H43F3I2O6S2
Molecular Weight1030.75 g/mol
Exact Mass1030.05
IUPAC Namebis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C20H26I.C12H10I.C10H8O3S.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2-1(3,4)8(5,6)7/h7-14H,1-6H3;1-10H;1-7H,(H,11,12,13);(H,5,6,7)/q2*+1;;/p-2
InChIKeyNSPFWYJLIMNJGI-UHFFFAOYSA-L
XLogP4.02
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001030.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate
CID 161109539
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;2-fluorobenzenesulfonate
CID 22935075
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
sodium;formamide;naphthalene-1-sulfonate
CID 159698402
bis(bis(4-tert-butylphenyl)iodanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 159627651

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate (CID 159873430) is bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is NSPFWYJLIMNJGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26I.C12H10I.C10H8O3S.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2-1(3,4)8(5,6)7/h7-14H,1-6H3;1-10H;1-7H,(H,11,12,13);(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 1030.75 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 159873430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).