bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate

C38H43IO5S — CID 18780401

IUPACbis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccccc2c(OCC)c2cc(S(=O)(=O)[O-])ccc12
InChIInChI=1S/C20H26I.C18H18O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-22-17-13-7-5-6-8-14(13)18(23-4-2)16-11-12(24(19,20)21)9-10-15(16)17/h7-14H,1-6H3;5-11H,3-4H2,1-2H3,(H,19,20,21)/q+1;/p-1
InChIKeyYGODOJXRTRKNLV-UHFFFAOYSA-M
MW738.73 g/mol
LogP6.10
Rot. Bonds7

About bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate

bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate (PubChem CID 18780401) has the molecular formula C38H43IO5S and a molecular weight of 738.73 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate
PubChem CID18780401
Molecular FormulaC38H43IO5S
Molecular Weight738.73 g/mol
Exact Mass738.19
IUPAC Namebis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccccc2c(OCC)c2cc(S(=O)(=O)[O-])ccc12
InChIInChI=1S/C20H26I.C18H18O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-22-17-13-7-5-6-8-14(13)18(23-4-2)16-11-12(24(19,20)21)9-10-15(16)17/h7-14H,1-6H3;5-11H,3-4H2,1-2H3,(H,19,20,21)/q+1;/p-1
InChIKeyYGODOJXRTRKNLV-UHFFFAOYSA-M
XLogP6.10
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.73
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate (CID 18780401) is bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCOc1c2ccccc2c(OCC)c2cc(S(=O)(=O)[O-])ccc12.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate?
The InChIKey is YGODOJXRTRKNLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.C18H18O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-22-17-13-7-5-6-8-14(13)18(23-4-2)16-11-12(24(19,20)21)9-10-15(16)17/h7-14H,1-6H3;5-11H,3-4H2,1-2H3,(H,19,20,21)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate?
bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate has a molecular weight of 738.73 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;9,10-diethoxyanthracene-2-sulfonate is sourced from PubChem (CID 18780401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).