bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate

C33H38F3IO3S — CID 159324580

IUPACbis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.2C10H14.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h1-10H;2*4-8H,1-3H3;(H,5,6,7)/q+1;;;/p-1
InChIKeyLEERVZHRYZGRQB-UHFFFAOYSA-M
MW698.63 g/mol
LogP5.83
Rot. Bonds2

About bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate

bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate (PubChem CID 159324580) has the molecular formula C33H38F3IO3S and a molecular weight of 698.63 g/mol. Its IUPAC name is bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
PubChem CID159324580
Molecular FormulaC33H38F3IO3S
Molecular Weight698.63 g/mol
Exact Mass698.15
IUPAC Namebis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.2C10H14.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h1-10H;2*4-8H,1-3H3;(H,5,6,7)/q+1;;;/p-1
InChIKeyLEERVZHRYZGRQB-UHFFFAOYSA-M
XLogP5.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
CID 173025831
CID 173025831
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
CID 139269803
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate?
The IUPAC name of bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate (CID 159324580) is bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate?
The InChIKey is LEERVZHRYZGRQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.2C10H14.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h1-10H;2*4-8H,1-3H3;(H,5,6,7)/q+1;;;/p-1.
What are the key properties of bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate?
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate has a molecular weight of 698.63 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 159324580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).