2-{[5-(dibutylamino)thiophen-2-yl]methylidene}-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 135487
• Molecular Formular: C22H25NO2S
• Molecular Mass: 367.5044
• Monoisotopic Mass: 367.16060005
• SMILES: CCCCN(CCCC)c1ccc(s1)/C=C/1\C(=O)c2ccccc2C1=O
• Canonical SMILES: CCCCN(c1ccc(s1)/C=C/1\C(=O)c2c(C1=O)cccc2)CCCC
• InChI: InChI=1S/C22H25NO2S/c1-3-5-13-23(14-6-4-2)20-12-11-16(26-20)15-19-21(24)17-9-7-8-10-18(17)22(19)25/h7-12,15H,3-6,13-14H2,1-2H3
• InChIKey: KEOWQFSDZLMXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(dibutylamino)thiophen-2-yl]methylidene}-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-{[5-(dibutylamino)thiophen-2-yl]methylidene}indene-1,3-dione
• Synonyms: 2-[[5-(Dibutylamino)-2-thienyl]methylene]-1H-indene-1,3(2H)-dione

Database IDs

• CAS Number: 212632-34-3
• MDL Number: MFCD02093732
• PubChem SID: 162229761; 24874144
• PubChem CID: 5150885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.093281
• LogD (pH = 7.4): 6.093281
• Log P: 6.093281
• Molar Refractivity: 108.936 cm^3
• Polarizability: 41.011253 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135-137 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C22H25NO2S

DETAILS

Sigma Aldrich - 520519

Features and Benefits
A neutrocyanine chromophore based on a five-membered heterocycle for photorefractive applications.1