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200052-70-6

Basic Information
CAS No.: 200052-70-6
Name: Propanedinitrile,2-[2-(1,1-dimethylethyl)-6-[2-(2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]-
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 200052-70-6 (Propanedinitrile,2-[2-(1,1-dimethylethyl)-6-[2-(2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]-)
Formula: C30H35N3O
Molecular Weight: 453.627
Synonyms: DCJTB;Propanedinitrile,[2-(1,1-dimethylethyl)-6-[2-(2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]-(9CI);
EINECS: N/A
Density: 1.143 g/cm3
Melting Point: 298-303°C (exp.)
Boiling Point: 561.106 °C at 760 mmHg
Flash Point: 293.147 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 60.05000
LogP: 7.12166
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Specification

The 4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran, with the CAS registry number 200052-70-6, is also known as Propanedinitrile,[2-(1,1-dimethylethyl)-6-[2-(2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]-. It belongs to the product category of Electronic Chemicals. This chemical's molecular formula is C30H35N3O and molecular weight is 453.63. Its systematic name is called {2-tert-butyl-6-[(E)-2-(1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)ethenyl]-4H-pyran-4-ylidene}propanedinitrile.

Physical properties of 4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran: (1)ACD/LogP: 8.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 1643; (6)ACD/BCF (pH 7.4): 16252; (7)ACD/KOC (pH 5.5): 3509; (8)ACD/KOC (pH 7.4): 34704; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.601; (12)Molar Refractivity: 135.999 cm3; (13)Molar Volume: 396.788 cm3; (14)Surface Tension: 51.166 dyne/cm; (15)Density: 1.143 g/cm3; (16)Flash Point: 293.147 °C; (17)Enthalpy of Vaporization: 84.385 kJ/mol; (18)Boiling Point: 561.106 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)C\4=C\C(/C=C(/C=C/c2cc1c3N(CCC1(C)C)CCC(C)(C)c3c2)O/4)=C(\C#N)C#N
(2)InChI: InChI=1/C30H35N3O/c1-28(2,3)26-17-21(22(18-31)19-32)16-23(34-26)9-8-20-14-24-27-25(15-20)30(6,7)11-13-33(27)12-10-29(24,4)5/h8-9,14-17H,10-13H2,1-7H3/b9-8+
(3)InChIKey: HXWWMGJBPGRWRS-CMDGGOBGBD