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Molecule
Molybdate(3-), Tetracosa-Μ-Oxododecaoxo[Μ12-[Phosphato(3-)-Κo:Κo:Κo:Κo′:Κo′:Κo′:Κo′′:Κo′′:Κo′′:Κo′′′:Κo′′′:Κo′′′]]Dodeca-, Ammonium, Hydrate (1:3:?)
CAS: 54723-94-3 · H14Mo12N3O41P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54723-94-3
- Molecular Formula
- H14Mo12N3O41P
- Molecular Mass
- 1894.35 g/mol
Identifiers
CAS Registry Number
54723-94-3
SMILES
N.N.N.O.O=P(O)(O)O.[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[Mo+4].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
InChI Key
KGRVWEZZKDWQQA-UHFFFAOYSA-N
InChI
InChI=1S/12Mo.3H3N.H3O4P.H2O.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;3*1H3;(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q12*+4;;;;;;;;;;;;;;;;;;24*-2
Names and Synonyms
- Molybdate(3-), Tetracosa-Μ-Oxododecaoxo[Μ12-[Phosphato(3-)-Κo:Κo:Κo:Κo′:Κo′:Κo′:Κo′′:Κo′′:Κo′′:Κo′′′:Κo′′′:Κo′′′]]Dodeca-, Ammonium, Hydrate (1:3:?) Systematic Name
- Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, ammonium, hydrate (1:3:?) Synonym
- Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-O:O:O:O′:O′:O′:O′′:O′′:O′′:O′′′:O′′′:O′′′]]dodeca-, triammonium, hydrate Synonym
- Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, triammonium, hydrate Synonym
- Phosphoric acid, molybdenum complex Synonym
- Molybdophosphoric acid (H3PMo12O40), ammonium salt, hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1894.35 g/mol | CAS Common Chemistry |
| 1894.3460000000014 g/mol | RDKit | |
| 1917.7489318979942 g/mol | RDKit | |
| 1991.234 g/mol | chempirical lib | |
| Canonical SMILES | O=[Mo+4]1234[O-2][Mo+4]567(=O)[O-2][Mo+4]89(=O)([O-2]1)[O-2][Mo+4]%10%11%12(=O)[O-2][Mo+4]%13%14(=O)([O-2]2)[O-2][Mo+4]%15%16(=O)([O-2]3)[O-2][Mo+4]%17%18(=O)([O-2]5)[O-2][Mo+4]%19%20(=O)([O-2]6)[O-2][Mo+4]%21(=O)([O-2]8)([O-2]%10)[O-2][Mo+4]%22%23(=O)([O-2]%19)[O-2][Mo+4]%24(=O)([O-2]%15)([O-2]%17)[O-2][Mo+4](=O)([O-2]%13)([O-2]%11)([O-2]%22)[O-]%14%12P(=O479)([O-]%16%18%24)[O-]%20%21%23.O.[NH4+] | CAS Common Chemistry |
| InChI | InChI=1S/12Mo.3H3N.H3O4P.H2O.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;3*1H3;(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q12*+4;;;;;;;;;;;;;;;;;;24*-2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGRVWEZZKDWQQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Molybdate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, ammonium, hydrate (1:3:?) | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 1240.26 Ų | RDKit |
| LogP | -5.574099999999999 | RDKit |
| -5.5741 | RDKit | |
| Molar Refractivity | 57.657000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1894.346 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1894.35 g/mol. Edit any field — others recompute live.
