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517-45-3

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Basic Information
CAS No.: 517-45-3
Name: 9,9'-DIXANTHYLIDENE
Article Data: 26
Molecular Structure:
Molecular Structure of 517-45-3 (9,9'-DIXANTHYLIDENE)
Formula: C26H16O2
Molecular Weight: 360.412
Synonyms: D9,9'-Bixanthene (7CI,8CI);Bixanthylidene;Dixanthylene;Dixanthylidene;NSC 15906;
EINECS: 208-241-5
Density: 1.3 g/cm3
Melting Point: 318-320 °C
Boiling Point: 494.2 °C at 760 mmHg
Flash Point: 188.4 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36/37
PSA: 18.46000
LogP: 6.90540
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Specification

The 9H-Xanthene,9-(9H-xanthen-9-ylidene)- with CAS registry number of 517-45-3 is also called Dixanthylidene. The IUPAC name is 9-(9H-xanthen-9-ylidene)-9H-xanthene. Its EINECS registry number is 208-241-5. In addition, the formula is C26H16O2 and the molecular weight is 360.4.

Physical properties about this chemical are: (1)ACD/LogP: 8.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.49; (4)ACD/LogD (pH 7.4): 8.49; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 986294.56; (8)ACD/KOC (pH 7.4): 986294.56; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 108.44 cm3; (15)Molar Volume: 277.1 cm3; (16)Polarizability: 42.98 ×10-24cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 188.4 °C; (20)Enthalpy of Vaporization: 73.26 kJ/mol; (21)Boiling Point: 494.2 °C at 760 mmHg; (22)Vapour Pressure: 2E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O5c1ccccc1/C(=C2/c4c(Oc3c2cccc3)cccc4)c6ccccc56
(2)InChI: InChI=1/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
(3)InChIKey: SXXWAWNPJCEOGD-UHFFFAOYAR