CRANAD 2

CAT: 0127-BUP05810-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05810-03Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1193447-34-5

Purity

=98%

Smiles

CN(C)c1ccc(\C=C\C(=O)\C=C(/OB(F)F)\C=C\c2ccc(cc2)N(C)C)cc1

Chemical Information

Cranad-2

CAS Number	1193447-34-5
PubChem CID	90488972
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 Formula	C23H25BF2N2O2
Molecular Weight	410.3
Topological Polar Surface Area	24.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	777

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

CAS: 1193447-34-5

CID: 90488972

Formula: C23H25BF2N2O2

MW: 410.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	410.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	410.1977145
Monoisotopic Mass	410.1977145
Topological Polar Surface Area	24.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	777
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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