bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate

C36H39IO5S — CID 18780408

IUPACbis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COc1c2ccccc2c(OC)c2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C20H26I.C16H14O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-20-15-10-6-3-4-7-11(10)16(21-2)14-12(15)8-5-9-13(14)22(17,18)19/h7-14H,1-6H3;3-9H,1-2H3,(H,17,18,19)/q+1;/p-1
InChIKeyUJDQNHZTHXWMFH-UHFFFAOYSA-M
MW710.67 g/mol
LogP5.32
Rot. Bonds5

About bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate

bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate (PubChem CID 18780408) has the molecular formula C36H39IO5S and a molecular weight of 710.67 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate
PubChem CID18780408
Molecular FormulaC36H39IO5S
Molecular Weight710.67 g/mol
Exact Mass710.16
IUPAC Namebis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COc1c2ccccc2c(OC)c2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C20H26I.C16H14O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-20-15-10-6-3-4-7-11(10)16(21-2)14-12(15)8-5-9-13(14)22(17,18)19/h7-14H,1-6H3;3-9H,1-2H3,(H,17,18,19)/q+1;/p-1
InChIKeyUJDQNHZTHXWMFH-UHFFFAOYSA-M
XLogP5.32
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 55.32
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-dimethoxyanthracene-1-sulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate (CID 18780408) is bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COc1c2ccccc2c(OC)c2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate?
The InChIKey is UJDQNHZTHXWMFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.C16H14O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-20-15-10-6-3-4-7-11(10)16(21-2)14-12(15)8-5-9-13(14)22(17,18)19/h7-14H,1-6H3;3-9H,1-2H3,(H,17,18,19)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate?
bis(4-tert-butylphenyl)iodanium;9,10-dimethoxyanthracene-1-sulfonate has a molecular weight of 710.67 g/mol, XLogP of 5.32, 5 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-dimethoxyanthracene-1-sulfonate is sourced from PubChem (CID 18780408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).