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Fluorescent brightener 85, Technical grade

CAT: 0926-FF40965-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FF40965-01Size:2 g
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CAS Number
17958-73-5
MDL Number
MFCD01683554
Smiles
C1=CC=C (C=C1) NC2=NC (=NC (=N2) NCCO) NC3=CC (=C (C=C3) /C=C/C4=C (C=C (C=C4) NC5=NC (=NC (=N5) NC6=CC=CC=C6) NCCO) S (=O) (=O) [O-]) S (=O) (=O) [O-].[Na+].[Na+]
Molecular Formula
C36H36N12O8S2·2Na
Molecular Weight
874.86 g/mol
Controlled
No

Chemical Information

Fluorescent Brightener 85

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CAS Number17958-73-5
PubChem CID6440859
IUPAC Namedisodium;5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
Molecular FormulaC36H34N12Na2O8S2
Molecular Weight872.8
Topological Polar Surface Area321
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count60
Formal Charge0
Complexity1350
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)NCCO)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C36H36N12O8S2.2Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2/b12-11+;;
InChIKey
HIMNALZNLAOESZ-YHPRVSEPSA-L
Chemical Structure
2D Structure
2D structure of Fluorescent Brightener 85
CAS: 17958-73-5
CID: 6440859
Formula: C36H34N12Na2O8S2
MW: 872.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass872.18593700
Monoisotopic Mass872.18593700
Topological Polar Surface Area321 Ų
Heavy Atom Count60
Formal Charge0
Complexity1350
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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