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114267-97-9 | Zinc, (1-methyl-1H-imidazole-N3)[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)- (9CI)
CAS No: 114267-97-9 Catalog No: AG000AY1 MDL No:
Product Description
Catalog Number:
AG000AY1
Chemical Name:
Zinc, (1-methyl-1H-imidazole-N3)[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)- (9CI)
CAS Number:
114267-97-9
Molecular Formula:
C40H52N6Zn
Molecular Weight:
682.2611
IUPAC Name:
zinc;1-methylimidazole;2,3,7,8,12,13,17,18-octaethyl-5,21-dihydroporphyrin-23,24-diide
InChI:
InChI=1S/C36H46N4.C4H6N2.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-6-3-2-5-4-6;/h17-19,39H,9-16,20H2,1-8H3;2-4H,1H3;/q-2;;+2
InChI Key:
QXODWUMBYNPGLQ-UHFFFAOYSA-N
SMILES:
Cn1ccnc1.CCC1=C(CC)C2=NC1=Cc1[n-]c(c(c1CC)CC)Cc1[n-]c(C=c3[nH]c(=C2)c(CC)c3CC)c(c1CC)CC.[Zn+2]
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
680.354g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
682.278g/mol
Monoisotopic Mass:
680.354g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
48A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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