XE991 Dihydrochloride

CAT: 0127-OR1024314-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1024314-01Size:25 mg

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CAS Number

122955-13-9

Synonyms

10,10-bis (pyridin-4-ylmethyl) anthracen-9-one; dihydrochloride

Purity

98%

Smiles

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl

Chemical Information

XE 991 dihydrochloride

CAS Number	122955-13-9
PubChem CID	45073462
IUPAC Name	10,10-bis(pyridin-4-ylmethyl)anthracen-9-one;dihydrochloride
Molecular Formula	C26H22Cl2N2O
Molecular Weight	449.4
Topological Polar Surface Area	42.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	31
Formal Charge	0
Complexity	515

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl

InChI

InChI=1S/C26H20N2O.2ClH/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25;;/h1-16H,17-18H2;2*1H

InChIKey

WOGWMARIFDNZON-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 122955-13-9

CID: 45073462

Formula: C26H22Cl2N2O

MW: 449.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	449.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	448.1109187
Monoisotopic Mass	448.1109187
Topological Polar Surface Area	42.9 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	515
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	3
Compound Is Canonicalized	Yes

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Catalog	Name
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