bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium

C40H47IS+2 — CID 87387831

IUPACbis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
SMILESCC.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H15S.C2H6/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h7-14H,1-6H3;1-15H;1-2H3/q2*+1;
InChIKeyBROXFMOQZZJMDE-UHFFFAOYSA-N
MW686.79 g/mol
LogP8.22
Rot. Bonds5

About bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium

bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium (PubChem CID 87387831) has the molecular formula C40H47IS+2 and a molecular weight of 686.79 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
PubChem CID87387831
Molecular FormulaC40H47IS+2
Molecular Weight686.79 g/mol
Exact Mass686.24
IUPAC Namebis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
SMILESCC.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H15S.C2H6/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h7-14H,1-6H3;1-15H;1-2H3/q2*+1;
InChIKeyBROXFMOQZZJMDE-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;ethane;triphenylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium (CID 87387831) is bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium is CC.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium?
The InChIKey is BROXFMOQZZJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C18H15S.C2H6/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h7-14H,1-6H3;1-15H;1-2H3/q2*+1;.
What are the key properties of bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium?
bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium has a molecular weight of 686.79 g/mol, XLogP of 8.22, 5 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;ethane;triphenylsulfanium is sourced from PubChem (CID 87387831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).