bis(acetonitrile) propan-2-ol methyl (2R)-1-{2-[(2R)-2-(methoxycarbonyl)-5-oxopyrrolidin-1-yl]-1,2-bis[(2S)-2-(methoxycarbonyl)-5-oxopyrrolidin-1-yl]dirhodium-1-yl}-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 303809
• Molecular Formular: C31H46N6O13Rh2
• Molecular Mass: 916.54034
• Monoisotopic Mass: 916.12329356
• SMILES: COC(=O)[C@H]1CCC(=O)N1[Rh](N1[C@@H](CCC1=O)C(=O)OC)[Rh](N1[C@H](CCC1=O)C(=O)OC)N1[C@@H](CCC1=O)C(=O)OC.C(#N)C.CC#N.CC(C)O
• Canonical SMILES: CC(O)C.COC(=O)[C@@H]1CCC(=O)N1[Rh]([Rh](N1C(=O)CC[C@@H]1C(=O)OC)N1C(=O)CC[C@H]1C(=O)OC)N1C(=O)CC[C@@H]1C(=O)OC.CC#N.CC#N
• InChI: InChI=1S/4C6H9NO3.C3H8O.2C2H3N.2Rh/c4*1-10-6(9)4-2-3-5(8)7-4;1-3(2)4;2*1-2-3;;/h4*4H,2-3H2,1H3,(H,7,8);3-4H,1-2H3;2*1H3;;/q;;;;;;;2*+2/p-4/t4*4-;;;;;/m1100...../s1
• InChIKey: FKJDBDMEWCZDAG-XRHDFWHXSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acetonitrile) propan-2-ol methyl (2R)-1-{2-[(2R)-2-(methoxycarbonyl)-5-oxopyrrolidin-1-yl]-1,2-bis[(2S)-2-(methoxycarbonyl)-5-oxopyrrolidin-1-yl]dirhodium-1-yl}-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: bis(acetonitrile) isopropyl alcohol methyl (2R)-1-{2-[(2R)-2-(methoxycarbonyl)-5-oxopyrrolidin-1-yl]-1,2-bis[(2S)-2-(methoxycarbonyl)-5-oxopyrrolidin-1-yl]dirhodium-1-yl}-5-oxopyrrolidine-2-carboxylate
• Synonyms: Rh2(5S-MEPY)4; Dirhodium(II) tetrakis(methyl 2-pyrrolidinone-5(S)-carboxylate)acetonitrile, 2-propanol complex; 四(2-吡咯烷酮-5(S)-羧酸甲酯)二铑(II),乙腈/2-丙醇 络合物

Database IDs

• CAS Number: 132435-65-5
• MDL Number: MFCD00192123

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.196
• LogD (pH = 7.4): -2.196
• Log P: -2.196
• Molar Refractivity: 128.2276 cm^3
• Polarizability: 60.5058 Å^3
• Polar Surface Area: 186.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder, Packaged under argon

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: Rh nominally 25.5%