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Cranad-2

CAT: 0127-PC108520-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-PC108520-01Size:5 mg
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CAS Number
1193447-34-5
Synonyms
[4-[ (2Z) -2-[6-[ (E) -2-[4- (dimethylamino) phenyl]ethenyl]-2,2-difluoro-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Purity
98%
Smiles
[B-]1(OC(=C/C(=C/C=C2C=CC(=[N+](C)C)C=C2)/O1)/C=C/C3=CC=C(C=C3)N(C)C)(F)F

Chemical Information

Cranad-2
CAS Number1193447-34-5
PubChem CID90488972
IUPAC Name[4-[(2Z)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Molecular FormulaC23H25BF2N2O2
Molecular Weight410.3
Topological Polar Surface Area24.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity777
SMILES
[B-]1(OC(=C/C(=C/C=C2C=CC(=[N+](C)C)C=C2)/O1)/C=C/C3=CC=C(C=C3)N(C)C)(F)F
InChI
InChI=1S/C23H25BF2N2O2/c1-27(2)20-11-5-18(6-12-20)9-15-22-17-23(30-24(25,26)29-22)16-10-19-7-13-21(14-8-19)28(3)4/h5-17H,1-4H3
InChIKey
PVXQJYXODFZTBR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cranad-2
CAS: 1193447-34-5
CID: 90488972
Formula: C23H25BF2N2O2
MW: 410.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass410.1977145
Monoisotopic Mass410.1977145
Topological Polar Surface Area24.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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