4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran

Details:

 1. Introduction of 4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran

 

The 4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran, with its CAS NO 200052-70-6, is a kind of red powder. It has synonyms of 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).

 

2. Properties of 4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran

 

(1) H-Bond Acceptor 3 (2) Rotatable Bond Count 3 (3) Exact Mass 454.285838 
(4) MonoIsotopic Mass 454.285838 (5) Topological Polar Surface Area 56.8 
(6) Heavy Atom Count 34 (7) Formal Charge 1 (8) Complexity 1040 
(9) Covalently-Bonded Unit Count 1 (10) Feature 3D Acceptor Count 3 
(11) Feature 3D Cation Count 1 (12) Feature 3D Hydrophobe Count 3 
(13) Feature 3D Ring Count 4 (14) Effective Rotor Count 4.4 
(15) Conformer Sampling RMSD 0.8 (16) CID Conformer Count 5
 

 

3. Structure descriptors of 4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran

InChI: InChI=1S/C30H36N3O/c1-20(25-16-21(22(18-31)19-32)17-26(34-25)28(2,
3)4)33-14-12-29(5,6)23-10-9-11-24(27(23)33)30(7,8)13-15-33/h9-11,16-17H,
1,12-15H2,2-8H3/q+1

InChIKey: ZZSYQPORPGUFCY-UHFFFAOYSA-N

Canonical SMILES : CC1(CC[N+]2(CCC(C3=CC=CC1=C32)(C)C)C(=C)C4=CC(=C(C#N)C#N)C=C(O4)C(C)(C)
C)C