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Molecule
(Sp-4-4)-[N-[Phenyl[2-[[[(1R,2S)-1-(Phenylmethyl)-2-Pyrrolidinyl-Κn]Carbonyl]Amino-Κn]Phenyl]Methylene]Glycinato(2-)-Κn,Κo]Nickel
CAS: 96293-19-5 · C27H25N3NiO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96293-19-5
- Molecular Formula
- C27H25N3NiO3
- Molecular Mass
- 498.21 g/mol
Identifiers
CAS Registry Number
96293-19-5
SMILES
O=C([O-])CN=C(c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+2]
InChI Key
AXOAXZULMRICBL-JIDHJSLPSA-L
InChI
InChI=1S/C27H27N3O3.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;/h1-8,10-15,24H,9,16-19H2,(H2,28,29,31,32,33);/q;+2/p-2/t24-;/m0./s1
Names and Synonyms
- (Sp-4-4)-[N-[Phenyl[2-[[[(1R,2S)-1-(Phenylmethyl)-2-Pyrrolidinyl-Κn]Carbonyl]Amino-Κn]Phenyl]Methylene]Glycinato(2-)-Κn,Κo]Nickel Systematic Name
- Nickel, [N-[phenyl[2-[[[(1R,2S)-1-(phenylmethyl)-2-pyrrolidinyl-κN]carbonyl]amino-κN]phenyl]methylene]glycinato(2-)-κN,κO]-, (SP-4-4)- Synonym
- Nickel, [N-[phenyl[2-[[[1-(phenylmethyl)-2-pyrrolidinyl]carbonyl]amino]phenyl]methylene]glycinato(2-)-N,N′,N′′,O1]-, [SP-4-4-(1R-cis)]- Synonym
- Glycine, N-[phenyl[2-[[[1-(phenylmethyl)-2-pyrrolidinyl]carbonyl]amino]phenyl]methylene]-, nickel complex, (S)- Synonym
- (SP-4-4)-[N-[Phenyl[2-[[[(1R,2S)-1-(phenylmethyl)-2-pyrrolidinyl-κN]carbonyl]amino-κN]phenyl]methylene]glycinato(2-)-κN,κO]nickel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.21 g/mol | CAS Common Chemistry |
| 498.20800000000025 g/mol | RDKit | |
| 498.208 g/mol | RDKit | |
| 502.24 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Ni+2]23[N](=C(C=4C=CC=CC4)C=5C=CC=CC5[N-]3C(=O)C6CCC[N]62CC=7C=CC=CC7)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H27N3O3.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;/h1-8,10-15,24H,9,16-19H2,(H2,28,29,31,32,33);/q;+2/p-2/t24-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AXOAXZULMRICBL-JIDHJSLPSA-L | CAS Common Chemistry |
| Melting Point | 210-213 °C @ Solvent: Chloroform, Hexane, Diethyl ether | CAS Common Chemistry |
| Name | (SP-4-4)-[N-[Phenyl[2-[[[(1R,2S)-1-(phenylmethyl)-2-pyrrolidinyl-κN]carbonyl]amino-κN]phenyl]methylene]glycinato(2-)-κN,κO]nickel | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.89999999999999 Ų | RDKit |
| 86.9 Ų | RDKit | |
| LogP | 3.4678000000000013 | RDKit |
| 3.4678 | RDKit | |
| Molar Refractivity | 126.29700000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 497.12493456000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 498.21 g/mol. Edit any field — others recompute live.
