3',6'-bis(diethylamino)-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 111123
• Molecular Formular: C29H29N3O3S
• Molecular Mass: 499.62386
• Monoisotopic Mass: 499.1929628
• SMILES: CCN(CC)c1cc2c(cc1)C1(OC(=O)c3c1cc(cc3)N=C=S)c1c(O2)cc(cc1)N(CC)CC
• Canonical SMILES: S=C=Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)N(CC)CC)N(CC)CC
• InChI: InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)34-27-17-21(32(7-3)8-4)11-14-24(27)29(23)25-15-19(30-18-36)9-12-22(25)28(33)35-29/h9-17H,5-8H2,1-4H3
• InChIKey: OTFIRIMNKLNLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-bis(diethylamino)-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 3',6'-bis(diethylamino)-6-isothiocyanatospiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: RHODAMINE B ISOTHIOCYANATE

Database IDs

• CAS Number: 36877-69-7
• EC Number: 253-248-9
• PubChem SID: 162096543
• PubChem CID: 112325

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.0988007
• LogD (pH = 7.4): 7.1519194
• Log P: 7.1526184
• Molar Refractivity: 152.1728 cm^3
• Polarizability: 55.900055 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217881

MP Biomedicals Rare Chemical collection