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129232-35-5 | Cobaltate(5-), bis(cyano-C)[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis[benzenesulfonato]](6-)-N21,N22,N23,N24]-, tetrahydrogen, (OC-6-12)- (9CI)
CAS No: 129232-35-5 Catalog No: AG000Z0J MDL No:
Product Description
Catalog Number:
AG000Z0J
Chemical Name:
Cobaltate(5-), bis(cyano-C)[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis[benzenesulfonato]](6-)-N21,N22,N23,N24]-, tetrahydrogen, (OC-6-12)- (9CI)
CAS Number:
129232-35-5
Molecular Formula:
C52H26Co4N12O12S4
Molecular Weight:
1374.8288
IUPAC Name:
cobalt(3+);4-[2,3,21-tris(4-sulfonatophenyl)-23H-porphyrin-5-yl]benzenesulfonate;octacyanide
InChI:
InChI=1S/C44H30N4O12S4.8CN.4Co/c49-61(50,51)35-14-1-26(2-15-35)41-39-22-11-32(47-39)24-31-8-7-29(45-31)23-30-9-10-33(46-30)25-40-42(27-3-16-36(17-4-27)62(52,53)54)43(28-5-18-37(19-6-28)63(55,56)57)44(41)48(40)34-12-20-38(21-13-34)64(58,59)60;8*1-2;;;;/h1-25,45H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;;;;;;;/q;8*-1;4*+3/p-4
InChI Key:
NATOJWTYWAGTMY-UHFFFAOYSA-J
SMILES:
[O-]S(=O)(=O)c1ccc(cc1)n1c2C(=C3C=CC(=N3)C=c3ccc(=CC4=NC(=Cc1c(c2c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])C=C4)[nH]3)c1ccc(cc1)S(=O)(=O)[O-].N#C[Co+]C#N.N#C[Co+]C#N.N#C[Co+]C#N.N#C[Co+]C#N
Properties
Complexity:
2040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
13
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1373.8g/mol
Formal Charge:
0
Heavy Atom Count:
84
Hydrogen Bond Acceptor Count:
30
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
1374.825g/mol
Monoisotopic Mass:
1373.8g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
499A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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