Synonyms
[4-[3,7-Diphenyl-5-[4-(phosphonatomethyl)phenyl]-1,5,3,7-diazadiphosphocane-3,7-diium-1-yl]phenyl]methyl-dioxido-oxo-lambda5-phosphane;hydron;nickel(2+);trihydrobromide
IUPAC Name
[4-[3,7-diphenyl-5-[4-(phosphonatomethyl)phenyl]-1,5,3,7-diazadiphosphocane-3,7-diium-1-yl]phenyl]methyl-dioxido-oxo-λ5-phosphane;hydron;nickel(2+);trihydrobromide;
Molecular Weight
1588.4
Molecular Formula
C60H73Br3N4NiO12P8
Canonical SMILES
[H+].[H+].[H+].[H+].[H+].[H+].C1N(C[PH+](CN(C[PH+]1C2=CC=CC=C2)C3=CC=C(C=C3)CP(=O)([O-])[O-])C4=CC=CC=C4)C5=CC=C(C=C5)CP(=O)([O-])[O-].C1N(C[PH+](CN(C[PH+]1C2=CC=CC=C2)C3=CC=C(C=C3)CP(=O)([O-])[O-])C4=CC=CC=C4)C5=CC=C(C=C5)CP(=O)([O-])[O-].[Ni+2].Br.Br.Br
InChI
InChI=1S/2C30H34N2O6P4.3BrH.Ni/c2*33-41(34,35)19-25-11-15-27(16-12-25)31-21-39(29-7-3-1-4-8-29)22-32(24-40(23-31)30-9-5-2-6-10-30)28-17-13-26(14-18-28)20-42(36,37)38;/h2*1-18H,19-24H2,(H2,33,34,35)(H2,36,37,38);3*1H;/q;+2/p+2
InChI Key
FDCPITJZBPJDQF-UHFFFAOYSA-P
Purity
98%
Appearance
Red brown crystal
Complexity
1780
Covalently-Bonded Unit Count
12
Defined Atom Stereocenter Count
0
Exact Mass
1586.0009
Formal Charge
4
H-Bond Acceptor
16
H-Bond Donor
9
Heavy Atom Count
88
Monoisotopic Mass
1584.00295
Rotatable Bond Count
12
Topological Polar Surface Area
266 Ų
