chempirical

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

C30H35N3OCAS 200052-70-6453.63 g/mol

Open in Covalent MOL file
NNNO
AlkeneEtherNitrileTertiary amine

Properties

Molecular formula
C30H35N3O
Molar mass
453.63 g/mol
Exact mass
453.2780 Da
logP
7.06Crippen estimate
Polar surface area
60.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
200052-70-6
SMILES
CC1(CCN2CCC(C3=C2C1=CC(=C3)/C=C/C4=CC(=C(C#N)C#N)C=C(O4)C(C)(C)C)(C)C)C
InChIKey
HXWWMGJBPGRWRS-CMDGGOBGSA-N
InChI
InChI=1S/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+

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-[2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile51325-95-250 % similar 4-(Dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran51325-91-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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