(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium

C26H28N2PS+ — CID 4128348

IUPAC(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium
SMILESCSc1nc(C(C)(C)C)[nH]c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2PS/c1-26(2,3)25-27-23(24(28-25)30-4)29(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,1-4H3,(H,27,28)/q+1
InChIKeyKOYADHYONOCXNS-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.05
Rot. Bonds5

About (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium

(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium (PubChem CID 4128348) has the molecular formula C26H28N2PS+ and a molecular weight of 431.57 g/mol. Its IUPAC name is (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium
PubChem CID4128348
Molecular FormulaC26H28N2PS+
Molecular Weight431.57 g/mol
Exact Mass431.17
IUPAC Name(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium
SMILESCSc1nc(C(C)(C)C)[nH]c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2PS/c1-26(2,3)25-27-23(24(28-25)30-4)29(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,1-4H3,(H,27,28)/q+1
InChIKeyKOYADHYONOCXNS-UHFFFAOYSA-N
XLogP5.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium?
The IUPAC name of (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium (CID 4128348) is (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium.
What is the SMILES notation for (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium?
The canonical SMILES for (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium is CSc1nc(C(C)(C)C)[nH]c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium?
The InChIKey is KOYADHYONOCXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2PS/c1-26(2,3)25-27-23(24(28-25)30-4)29(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,1-4H3,(H,27,28)/q+1.
What are the key properties of (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium?
(2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium has a molecular weight of 431.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylsulfanyl-1H-imidazol-5-yl)-triphenylphosphanium is sourced from PubChem (CID 4128348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).