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Fluorescent Brightener 113, Technical grade

CAT: 0926-FF41054-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FF41054-01Size:50 g
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CAS Number
12768-92-2
MDL Number
MFCD14636465
Smiles
CCON (C1=NC (=NC (=N1) NC2=CC (=C (C=C2) /C=C/C3=C (C=C (C=C3) NC4=NC (=NC (=N4) NC5=CC=CC=C5) N (OCC) OCC) S (=O) (=O) [O-]) S (=O) (=O) [O-]) NC6=CC=CC=C6) OCC.[Na+].[Na+]
Controlled
No

Chemical Information

Blankophor BA

RN from CA Index Guide 1982-1986

CAS Number12768-92-2
PubChem CID91927802
IUPAC Namedisodium;5-[[4-anilino-6-(diethoxyamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(diethoxyamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
Molecular FormulaC40H42N12Na2O10S2
Molecular Weight960.9
Topological Polar Surface Area300
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Heavy Atom Count66
Formal Charge0
Complexity1470
SMILES
CCON(C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(OCC)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6)OCC.[Na+].[Na+]
InChI
InChI=1S/C40H44N12O10S2.2Na/c1-5-59-51(60-6-2)39-47-35(41-29-15-11-9-12-16-29)45-37(49-39)43-31-23-21-27(33(25-31)63(53,54)55)19-20-28-22-24-32(26-34(28)64(56,57)58)44-38-46-36(42-30-17-13-10-14-18-30)48-40(50-38)52(61-7-3)62-8-4;;/h9-26H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b20-19+;;
InChIKey
JUBLHYOQMVXSEM-LLIZZRELSA-L
Chemical Structure
2D Structure
2D structure of Blankophor BA
CAS: 12768-92-2
CID: 91927802
Formula: C40H42N12Na2O10S2
MW: 960.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight960.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Exact Mass960.23836649
Monoisotopic Mass960.23836649
Topological Polar Surface Area300 Ų
Heavy Atom Count66
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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sc-482126Fluorescent Brightener 113, Technical grade
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