9-(9H-xanthen-9-ylidene)-9H-xanthene

• ChemBase ID: 295732
• Molecular Formular: C26H16O2
• Molecular Mass: 360.40404
• Monoisotopic Mass: 360.11502975
• SMILES: c1ccc2c(c1)/C(=C\1/c3ccccc3Oc3c1cccc3)/c1ccccc1O2
• Canonical SMILES: c1ccc2c(c1)/C(=C/1\c3ccccc3Oc3c1cccc3)/c1c(O2)cccc1
• InChI: InChI=1S/C26H16O2/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16H
• InChIKey: SXXWAWNPJCEOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(9H-xanthen-9-ylidene)-9H-xanthene
• IUPAC Traditional name: 9-(xanthen-9-ylidene)xanthene
• Synonyms: 9,9'-Dixanthylidene; 9,9'-二亚呫吨

Database IDs

• CAS Number: 517-45-3
• EC Number: 208-241-5
• MDL Number: MFCD00597968
• PubChem SID: 180681263
• PubChem CID: 68202

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2335668
• LogD (pH = 7.4): 6.2335668
• Log P: 6.2335668
• Molar Refractivity: 128.9838 cm^3
• Polarizability: 42.778984 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 318-320°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%