| Catalog Number |
ACM1514896399-1 |
| CAS |
1514896-39-9 |
| 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 |
| Application |
1. Synthetic nickel catalyst used for photocatalytic reduction of aqueous protons to hydrogen.
2. Catalyst containing phosphonate anchor groups for immobilation on metal oxide semiconductor surfaces, enabling light-driven hydrogen evolution. |
| Complexity |
1780 |
| Covalently-Bonded Unit Count |
12 |
| Defined Atom Stereocenter Count |
0 |
| Exact Mass |
1586.0009 |
| Formal Charge |
4 |
| Heavy Atom Count |
88 |
| Hydrogen Bond Acceptor Count |
16 |
| Hydrogen Bond Donor Count |
9 |
| Monoisotopic Mass |
1584.00295 |
| Rotatable Bond Count |
12 |
| Topological Polar Surface Area |
266 Ų |
