[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite

C26H29ClINS — CID 162519245

IUPAC[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(Cl)c2SI)cc1
InChIInChI=1S/C26H29ClINS/c1-25(2,3)18-10-14-20(15-11-18)29(23-9-7-8-22(27)24(23)30-28)21-16-12-19(13-17-21)26(4,5)6/h7-17H,1-6H3
InChIKeyDZTFRZINEMTQPT-UHFFFAOYSA-N
MW549.95 g/mol
LogP9.85
Rot. Bonds4

About [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite

[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite (PubChem CID 162519245) has the molecular formula C26H29ClINS and a molecular weight of 549.95 g/mol. Its IUPAC name is [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite.

Molecular Properties

Compound Name[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite
PubChem CID162519245
Molecular FormulaC26H29ClINS
Molecular Weight549.95 g/mol
Exact Mass549.08
IUPAC Name[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(Cl)c2SI)cc1
InChIInChI=1S/C26H29ClINS/c1-25(2,3)18-10-14-20(15-11-18)29(23-9-7-8-22(27)24(23)30-28)21-16-12-19(13-17-21)26(4,5)6/h7-17H,1-6H3
InChIKeyDZTFRZINEMTQPT-UHFFFAOYSA-N
XLogP9.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite?
The IUPAC name of [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite (CID 162519245) is [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite.
What is the SMILES notation for [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite?
The canonical SMILES for [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(Cl)c2SI)cc1.
What is the InChIKey of [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite?
The InChIKey is DZTFRZINEMTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClINS/c1-25(2,3)18-10-14-20(15-11-18)29(23-9-7-8-22(27)24(23)30-28)21-16-12-19(13-17-21)26(4,5)6/h7-17H,1-6H3.
What are the key properties of [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite?
[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite has a molecular weight of 549.95 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-6-chlorophenyl] thiohypoiodite is sourced from PubChem (CID 162519245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).