BDP R6G alkyne

CAT: 0127-BIPG1962-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BIPG1962-01Size:5 mg

Selected

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

Quick Request Actions

CAS Number

2006345-31-7

Purity

98%

Smiles

[B-]1 (N2C (=CC=C2CCC (=O) NCC#C) C=C3[N+]1=C (C=C3) C4=CC=CC=C4) (F) F

Chemical Information

BDP R6G alkyne

CAS Number	2006345-31-7
PubChem CID	131954325
IUPAC Name	3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-prop-2-ynylpropanamide
Molecular Formula	C21H18BF2N3O
Molecular Weight	377.2
Topological Polar Surface Area	37
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	789

SMILES

[B-]1(N2C(=CC=C2CCC(=O)NCC#C)C=C3[N+]1=C(C=C3)C4=CC=CC=C4)(F)F

InChI

InChI=1S/C21H18BF2N3O/c1-2-14-25-21(28)13-11-17-8-9-18-15-19-10-12-20(16-6-4-3-5-7-16)27(19)22(23,24)26(17)18/h1,3-10,12,15H,11,13-14H2,(H,25,28)

InChIKey

FYYXFSSDBMYMQI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2006345-31-7

CID: 131954325

Formula: C21H18BF2N3O

MW: 377.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	377.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	377.1510987
Monoisotopic Mass	377.1510987
Topological Polar Surface Area	37 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	789
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