XE991

CAT: 0127-BUP12565-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12565-02Size:10 mg

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

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CAS Number

122955-42-4

Purity

=98%

Smiles

O=C1C=2C=CC=CC2C(C=3C=CC=CC13)(CC=4C=CN=CC4)CC=5C=CN=CC5

Chemical Information

10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone

XE991 is a member of anthracenes.

CAS Number	122955-42-4
PubChem CID	656732
IUPAC Name	10,10-bis(pyridin-4-ylmethyl)anthracen-9-one
Molecular Formula	C26H20N2O
Molecular Weight	376.4
XLogP	4.9
Topological Polar Surface Area	42.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	515

SMILES

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

InChI

InChI=1S/C26H20N2O/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

InChIKey

KHJFBUUFMUBONL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 122955-42-4

CID: 656732

Formula: C26H20N2O

MW: 376.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	376.4
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	376.157563266
Monoisotopic Mass	376.157563266
Topological Polar Surface Area	42.9 Å²
Heavy Atom Count	29
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	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5820235	XE991
HY-108577-01	XE991 dihydrochloride
532978	XE991 HCl
HY-108577R-01	XE991 dihydrochloride (Standard)