5-(triphenylmethyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 178420
• Molecular Formular: C26H23NS
• Molecular Mass: 381.53252
• Monoisotopic Mass: 381.15512074
• SMILES: C1N(Cc2c(C1)scc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(N1CCc2c(C1)ccs2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23NS/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23,24-14-8-3-9-15-24)27-18-16-25-21(20-27)17-19-28-25/h1-15,17,19H,16,18,20H2
• InChIKey: FZKZMCVLPGUJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(triphenylmethyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 5-(triphenylmethyl)-4H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 5-Trityl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine; 4,5,6,7-Tetrahydro-5-(triphenylmethyl)thieno[3,2-c]pyridine

Database IDs

• CAS Number: 109904-25-8
• PubChem SID: 164234330
• PubChem CID: 13748461

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2005405
• LogD (pH = 7.4): 5.961086
• Log P: 7.024368
• Molar Refractivity: 119.9608 cm^3
• Polarizability: 45.924824 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 95°C