bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane

C31H35IN5+ — CID 162271142

IUPACbis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane
SMILESC.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.[C-]#[N+]C1C(C#N)C(C#N)C(C#N)C1[N+]#[C-]
InChIInChI=1S/C20H26I.C10H5N5.CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-14-9-7(4-12)6(3-11)8(5-13)10(9)15-2;/h7-14H,1-6H3;6-10H;1H4/q+1;;
InChIKeyPGKGBMACCXHFNN-UHFFFAOYSA-N
MW604.56 g/mol
LogP4.04
Rot. Bonds2

About bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane

bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane (PubChem CID 162271142) has the molecular formula C31H35IN5+ and a molecular weight of 604.56 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane
PubChem CID162271142
Molecular FormulaC31H35IN5+
Molecular Weight604.56 g/mol
Exact Mass604.19
IUPAC Namebis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane
SMILESC.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.[C-]#[N+]C1C(C#N)C(C#N)C(C#N)C1[N+]#[C-]
InChIInChI=1S/C20H26I.C10H5N5.CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-14-9-7(4-12)6(3-11)8(5-13)10(9)15-2;/h7-14H,1-6H3;6-10H;1H4/q+1;;
InChIKeyPGKGBMACCXHFNN-UHFFFAOYSA-N
XLogP4.04
TPSA80.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane (CID 162271142) is bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane is C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.[C-]#[N+]C1C(C#N)C(C#N)C(C#N)C1[N+]#[C-].
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane?
The InChIKey is PGKGBMACCXHFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C10H5N5.CH4/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-14-9-7(4-12)6(3-11)8(5-13)10(9)15-2;/h7-14H,1-6H3;6-10H;1H4/q+1;;.
What are the key properties of bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane?
bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane has a molecular weight of 604.56 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;4,5-diisocyanocyclopentane-1,2,3-tricarbonitrile;methane is sourced from PubChem (CID 162271142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).