bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium

C29H36IS+ — CID 163900303

IUPACbis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)I)cc2)cc1
InChIInChI=1S/C29H36IS/c1-27(2,3)21-9-15-24(16-10-21)31(25-17-11-22(12-18-25)28(4,5)6)26-19-13-23(14-20-26)29(7,8)30/h9-20H,1-8H3/q+1
InChIKeyQJFXJBZIEKHVJQ-UHFFFAOYSA-N
MW543.58 g/mol
LogP9.05
Rot. Bonds4

About bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium

bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium (PubChem CID 163900303) has the molecular formula C29H36IS+ and a molecular weight of 543.58 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium
PubChem CID163900303
Molecular FormulaC29H36IS+
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC Namebis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)I)cc2)cc1
InChIInChI=1S/C29H36IS/c1-27(2,3)21-9-15-24(16-10-21)31(25-17-11-22(12-18-25)28(4,5)6)26-19-13-23(14-20-26)29(7,8)30/h9-20H,1-8H3/q+1
InChIKeyQJFXJBZIEKHVJQ-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
1-chloro-4-(2-iodopropan-2-yl)benzene
CID 135213341
bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
CID 87387831
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603393
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063
(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium
CID 154007120
CID 173041653
CID 173041653

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium (CID 163900303) is bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)I)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium?
The InChIKey is QJFXJBZIEKHVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36IS/c1-27(2,3)21-9-15-24(16-10-21)31(25-17-11-22(12-18-25)28(4,5)6)26-19-13-23(14-20-26)29(7,8)30/h9-20H,1-8H3/q+1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium?
bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium has a molecular weight of 543.58 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 163900303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).