AK778

CAT: 0926-DNA90667-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-DNA90667-02Size:25 mg

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

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CAS Number

328906-67-8

Smiles

CC1=C (C=C (C=C1) C2=NC3=CC=CC=C3N2) N=CC4=C (C (=CC (=C4) CC5=CC=CC=C5) [N+] (=O) [O-]) O

Molecular Formula

C28H22N4O3

Molecular Weight

462.5 g/mol

Controlled

Chemical Information

2-(((5-(1H-Benzo[d]imidazol-2-yl)-2-methylphenyl)imino)methyl)-4-benzyl-6-nitrophenol

CAS Number	328906-67-8
PubChem CID	135588684
IUPAC Name	2-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]iminomethyl]-4-benzyl-6-nitrophenol
Molecular Formula	C28H22N4O3
Molecular Weight	462.5
XLogP	6.8
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	35
Formal Charge	0
Complexity	736

SMILES

CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3N2)N=CC4=C(C(=CC(=C4)CC5=CC=CC=C5)[N+](=O)[O-])O

InChI

InChI=1S/C28H22N4O3/c1-18-11-12-21(28-30-23-9-5-6-10-24(23)31-28)16-25(18)29-17-22-14-20(13-19-7-3-2-4-8-19)15-26(27(22)33)32(34)35/h2-12,14-17,33H,13H2,1H3,(H,30,31)

InChIKey

QCGXJOMXPKOCOO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 328906-67-8

CID: 135588684

Formula: C28H22N4O3

MW: 462.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	462.5
XLogP3	6.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	462.16919058
Monoisotopic Mass	462.16919058
Topological Polar Surface Area	107 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	736
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

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Catalog	Name
GTR19154067-01	AK778

AK778

Chemical Information

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