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Cuprolinic blue

CAT: 0926-RBA27695-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-RBA27695-02Size:2 mg
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CAS Number
41276-95-3
Smiles
C[N+]1=CC=CC2=C1C3=NC4=NC (=NC5=C6C=CC=[N+] (C6=C ([N-]5) N=C7C8=C (C (=N7) N=C2[N-]3) [N+] (=CC=C8) C) C) C9=C4C=CC=[N+]9C.COS (=O) (=O) [O-].COS (=O) (=O) [O-].COS (=O) (=O) [O-].COS (=O) (=O) [O-].[Cu+2]
Molecular Formula
C36H36CuN12O16S4
Molecular Weight
1,084.6 g/mol
Controlled
No

Chemical Information

(1,8,15,22-Tetramethyl-29H,31H-tetrapyrido(2,3-b:2',3'-g:2'',3''-l:2''',3'''-q)porphyraziniumato(2-)-N29,N30,N31,N32)copper(4+) tetramethyl tetrakis(sulphate)
CAS Number41276-95-3
PubChem CID11182356
IUPAC Namecopper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,29,37,39-hexaza-5,14,23,32-tetrazonia-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
Molecular FormulaC36H36CuN12O16S4
Molecular Weight1084.6
Topological Polar Surface Area391
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count20
Rotatable Bond Count0
Heavy Atom Count69
Formal Charge0
Complexity1400
SMILES
C[N+]1=CC=CC2=C1C3=NC4=NC(=NC5=C6C=CC=[N+](C6=C([N-]5)N=C7C8=C(C(=N7)N=C2[N-]3)[N+](=CC=C8)C)C)C9=C4C=CC=[N+]9C.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].[Cu+2]
InChI
InChI=1S/C32H24N12.4CH4O4S.Cu/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2;4*1-5-6(2,3)4;/h5-16H,1-4H3;4*1H3,(H,2,3,4);/q+2;;;;;+2/p-4
InChIKey
BWAUCOHACPDBLQ-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of (1,8,15,22-Tetramethyl-29H,31H-tetrapyrido(2,3-b:2',3'-g:2'',3''-l:2''',3'''-q)porphyraziniumato(2-)-N29,N30,N31,N32)copper(4+) tetramethyl tetrakis(sulphate)
CAS: 41276-95-3
CID: 11182356
Formula: C36H36CuN12O16S4
MW: 1084.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1084.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count20
Rotatable Bond Count0
Exact Mass1083.055105
Monoisotopic Mass1083.055105
Topological Polar Surface Area391 Ų
Heavy Atom Count69
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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