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BDP FL DBCO

CAT: 0926-TID19794-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-TID19794-04Size:50 mg
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CAS Number
2093197-94-3
MDL Number
MFCD30723290
Smiles
CC1 (CC2=C (C (C (=C (O2) N) C#N) C3=CC (=CC=C3) I) C (=O) C1) C
Molecular Formula
C32H29BF2N4O2
Molecular Weight
550.4 g/mol
Controlled
No

Chemical Information

Bdp FL dbco
CAS Number2093197-94-3
PubChem CID126480477
IUPAC NameN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(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)propanamide
Molecular FormulaC32H29BF2N4O2
Molecular Weight550.4
Topological Polar Surface Area57.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1230
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64)C)C)(F)F
InChI
InChI=1S/C32H29BF2N4O2/c1-22-19-23(2)38-30(22)20-28-14-13-27(39(28)33(38,34)35)15-16-31(40)36-18-17-32(41)37-21-26-9-4-3-7-24(26)11-12-25-8-5-6-10-29(25)37/h3-10,13-14,19-20H,15-18,21H2,1-2H3,(H,36,40)
InChIKey
VUFDIEDTPCWBGQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bdp FL dbco
CAS: 2093197-94-3
CID: 126480477
Formula: C32H29BF2N4O2
MW: 550.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass550.2351627
Monoisotopic Mass550.2351627
Topological Polar Surface Area57.4 Ų
Heavy Atom Count41
Formal Charge0
Complexity1230
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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