bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium

C23H32IN+2 — CID 160769257

IUPACbis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium
SMILESCC#[N+]C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H26I.C3H6N/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-4-2/h7-14H,1-6H3;1-2H3/q2*+1
InChIKeySDFYFOYYGJSRMT-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.38
Rot. Bonds2

About bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium

bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium (PubChem CID 160769257) has the molecular formula C23H32IN+2 and a molecular weight of 449.42 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium
PubChem CID160769257
Molecular FormulaC23H32IN+2
Molecular Weight449.42 g/mol
Exact Mass449.16
IUPAC Namebis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium
SMILESCC#[N+]C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H26I.C3H6N/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-4-2/h7-14H,1-6H3;1-2H3/q2*+1
InChIKeySDFYFOYYGJSRMT-UHFFFAOYSA-N
XLogP3.38
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622
bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
CID 87387831
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane
CID 162271142
(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium
CID 87524648
bis(4-tert-butylphenyl)iodanium;bis(4-fluorophenyl)iodanium;bis(4-methylphenyl)iodanium;diphenyliodanium
CID 159038581
(4-tert-butylphenyl)-phenyliodanium;phenyl-(2,4,6-tritert-butylphenyl)iodanium
CID 157112729
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 162111776
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
5-tert-butyl-2-(4-tert-butylphenyl)iodoniobenzenesulfonate
CID 156674854
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;N-methylacetonitrilium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium (CID 160769257) is bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium is CC#[N+]C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium?
The InChIKey is SDFYFOYYGJSRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C3H6N/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-4-2/h7-14H,1-6H3;1-2H3/q2*+1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium?
bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium has a molecular weight of 449.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;N-methylacetonitrilium is sourced from PubChem (CID 160769257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).