BDP 581/591 alkyne

CAT: 0127-BIPG1971-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BIPG1971-01Size:5 mg

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CAS Number

2006345-34-0

Purity

95%

Smiles

[B-]1 (N2C (=CC=C2CCC (=O) NCC#C) C=C3[N+]1=C (C=C3) C=CC=CC4=CC=CC=C4) (F) F

Chemical Information

BDP 581/591 alkyne

CAS Number	2006345-34-0
PubChem CID	131954327
IUPAC Name	3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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	C25H22BF2N3O
Molecular Weight	429.3
Topological Polar Surface Area	37
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	934

SMILES

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

InChI

InChI=1S/C25H22BF2N3O/c1-2-18-29-25(32)17-16-22-13-15-24-19-23-14-12-21(30(23)26(27,28)31(22)24)11-7-6-10-20-8-4-3-5-9-20/h1,3-15,19H,16-18H2,(H,29,32)/b10-6+,11-7+

InChIKey

OLFSHALJABVHGP-JMQWPVDRSA-N

Chemical Structure

2D Structure

CAS: 2006345-34-0

CID: 131954327

Formula: C25H22BF2N3O

MW: 429.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	429.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	429.1823988
Monoisotopic Mass	429.1823988
Topological Polar Surface Area	37 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	934
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

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T85820-01	BDP 581/591 alkyne
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D64B0	BDP® 581/591 alkyne, 25 mg
C64B0	BDP® 581/591 alkyne, 10 mg
E64B0	BDP® 581/591 alkyne, 50 mg
A64B0	BDP® 581/591 alkyne, 1 mg
F64B0	BDP® 581/591 alkyne, 100 mg
KWK1415_1 mg	Flamma® 581 Alkyne
KWG1415_25 mg	Flamma® 581 PEG4-Alkyne
M35138-01	BODIPY 581/591 C11

BDP 581/591 alkyne

Chemical Information

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