Synonyms
nitro-Grela-I2
Molecular Weight
854.52
Molecular Formula
C31H37I2N3O3Ru
Canonical SMILES
CC1=CC(=C(C(=C1)C)N2CC[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C.CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])C=[Ru](I)I
InChI
InChI=1S/C21H26N2.C10H11NO3.2HI.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;+2/p-2
InChI Key
NTQNGTPFFJLJOZ-UHFFFAOYSA-L
Melting Point
>300 °C
Appearance
Olive brown powder
Complexity
829
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
0
Exact Mass
854.99678
Heavy Atom Count
40
Monoisotopic Mass
854.99678
Rotatable Bond Count
5
Topological Polar Surface Area
61.3 Ų
