C.I. Solvent blue 68

CAT: 0926-FA151698-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FA151698-01Size:1 g

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CAS Number

4395-65-7

Synonyms

1-Amino-4-anilinoanthraquinone; Solvent blue 68

MDL Number

MFCD00194220

Smiles

C1=CC=C (C=C1) NC2=C3C (=C (C=C2) N) C (=O) C4=CC=CC=C4C3=O

Molecular Formula

C20H14N2O2

Molecular Weight

314.34 g/mol

Controlled

Chemical Information

Solvent Blue 68

CAS Number	4395-65-7
PubChem CID	20419
IUPAC Name	1-amino-4-anilinoanthracene-9,10-dione
Molecular Formula	C20H14N2O2
Molecular Weight	314.3
XLogP	4.8
Topological Polar Surface Area	72.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	500

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2

InChIKey

XUDJOVURIXHNRW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4395-65-7

CID: 20419

Formula: C20H14N2O2

MW: 314.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.3
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	314.105527694
Monoisotopic Mass	314.105527694
Topological Polar Surface Area	72.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	500
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