diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)

C30H28F6I2O7S2 — CID 158777761

IUPACdiphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
SMILESCC(C)(C)Oc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H18IO.C12H10I.2CHF3O3S/c1-16(2,3)18-15-11-9-14(10-12-15)17-13-7-5-4-6-8-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*2-1(3,4)8(5,6)7/h4-12H,1-3H3;1-10H;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyIQRLATKSLVRBER-UHFFFAOYSA-L
MW932.48 g/mol
LogP0.91
Rot. Bonds5

About diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)

diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate) (PubChem CID 158777761) has the molecular formula C30H28F6I2O7S2 and a molecular weight of 932.48 g/mol. Its IUPAC name is diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namediphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
PubChem CID158777761
Molecular FormulaC30H28F6I2O7S2
Molecular Weight932.48 g/mol
Exact Mass931.93
IUPAC Namediphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
SMILESCC(C)(C)Oc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H18IO.C12H10I.2CHF3O3S/c1-16(2,3)18-15-11-9-14(10-12-15)17-13-7-5-4-6-8-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*2-1(3,4)8(5,6)7/h4-12H,1-3H3;1-10H;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyIQRLATKSLVRBER-UHFFFAOYSA-L
XLogP0.91
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500932.48
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
The IUPAC name of diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate) (CID 158777761) is diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate) is CC(C)(C)Oc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
The InChIKey is IQRLATKSLVRBER-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18IO.C12H10I.2CHF3O3S/c1-16(2,3)18-15-11-9-14(10-12-15)17-13-7-5-4-6-8-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*2-1(3,4)8(5,6)7/h4-12H,1-3H3;1-10H;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate) has a molecular weight of 932.48 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158777761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).