Back to Search
(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
Loading 3D structure...
Basic Information
CAS Registry Number:
96293-19-5
Molecular Formula:
C27H25N3NiO3
Molecular Mass:
498.21 g/mol
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
Nickel, [N-[phenyl[2-[[[(1R,2S)-1-(phenylmethyl)-2-pyrrolidinyl-κN]carbonyl]amino-κN]phenyl]methylene]glycinato(2-)-κN,κO]-, (SP-4-4)-
Nickel, [N-[phenyl[2-[[[1-(phenylmethyl)-2-pyrrolidinyl]carbonyl]amino]phenyl]methylene]glycinato(2-)-N,N′,N′′,O1]-, [SP-4-4-(1R-cis)]-
Glycine, N-[phenyl[2-[[[1-(phenylmethyl)-2-pyrrolidinyl]carbonyl]amino]phenyl]methylene]-, nickel complex, (S)-
(SP-4-4)-[N-[Phenyl[2-[[[(1R,2S)-1-(phenylmethyl)-2-pyrrolidinyl-κN]carbonyl]amino-κN]phenyl]methylene]glycinato(2-)-κN,κO]nickel
Identifiers:
SMILES:
O=C([O-])CN=C(c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+2]
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
Key Properties
Melting Point
210-213 °C @ Solvent: Chloroform, Hexane, Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.21 g/mol | CAS Common Chemistry |
| 498.20800000000025 g/mol | RDKit | |
| 497.12493456000004 g/mol | RDKit | |
| 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 |
| LogP | 3.4678000000000013 | RDKit |
| Molar Refractivity | 126.29700000000003 | RDKit |
