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12-BODIPY-dodecanoic Acid

CAT: 0572-TRC-B674950-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B674950-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
158757-79-0
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC1=CC(=[N]2C1=Cc3ccc(CCCCCCCCCCCC(=O)O)n3[B]2(F)F)C
Molecular Formula
C23 H33 B F2 N2 O2
Molecular Weight
418.328
InChI
InChI=1S/C23H33BF2N2O2/c1-18-16-19(2)27-22(18)17-21-15-14-20(28(21)24(27,25)26)12-10-8-6-4-3-5-7-9-11-13-23(29)30/h14-17H,3-13H2,1-2H3,(H,29,30)
Additionnal Information
IUPAC name: 12-(2,2-difluoro-10,12-dimethyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)dodecanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bodipy FL C12
CAS Number158757-79-0
PubChem CID172653042
IUPAC Name12-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)dodecanoic acid
Molecular FormulaC23H33BF2N2O2
Molecular Weight418.3
Topological Polar Surface Area45.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count30
Formal Charge0
Complexity720
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCCCCCCCCCCC(=O)O)C)C)(F)F
InChI
InChI=1S/C23H33BF2N2O2/c1-18-16-19(2)27-22(18)17-21-15-14-20(28(21)24(27,25)26)12-10-8-6-4-3-5-7-9-11-13-23(29)30/h14-17H,3-13H2,1-2H3,(H,29,30)
InChIKey
IVNLGSVFTDHKLD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bodipy FL C12
CAS: 158757-79-0
CID: 172653042
Formula: C23H33BF2N2O2
MW: 418.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass418.2603148
Monoisotopic Mass418.2603148
Topological Polar Surface Area45.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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