Bodipy Isothiocyanate

CAT: 0024-sc-217782Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-217782Size:5 mg

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CAS Number

1349031-04-4

Chemical Information

Bodipy Isothiocyanate

CAS Number	1349031-04-4
PubChem CID	45038425
IUPAC Name	2,2-difluoro-8-(4-isothiocyanatophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
Molecular Formula	C20H18BF2N3S
Molecular Weight	381.3
Topological Polar Surface Area	52.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	27
Formal Charge	0
Complexity	762

SMILES

[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)C4=CC=C(C=C4)N=C=S)C)C)(F)F

InChI

InChI=1S/C20H18BF2N3S/c1-12-9-14(3)25-19(12)18(16-5-7-17(8-6-16)24-11-27)20-13(2)10-15(4)26(20)21(25,22)23/h5-10H,1-4H3

InChIKey

DXAAJJOOBZTXQR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1349031-04-4

CID: 45038425

Formula: C20H18BF2N3S

MW: 381.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	381.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	381.1282553
Monoisotopic Mass	381.1282553
Topological Polar Surface Area	52.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	762
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-503924	Bodipy Cyclopamine
sc-217783	Bodipy Methanethiosulfonate
sc-285477B	Dodecyl isothiocyanate
sc-204842A	Phenyl isothiocyanate
sc-286697	Propargyl isothiocyanate
sc-278890	Cyclohexanecarbonyl isothiocyanate
sc-281110	Octadecyl isothiocyanate
sc-203948	Etonitazenyl isothiocyanate
sc-250006	Fmoc isothiocyanate
sc-286158A	Methoxymethyl isothiocyanate