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

• ChemBase ID: 303925
• Molecular Formular: C31H46N6O13Rh2
• Molecular Mass: 916.54034
• Monoisotopic Mass: 916.12329356
• SMILES: COC(=O)[C@@H]1CCC(=O)N1[Rh](N1C(=O)CC[C@H]1C(=O)OC)[Rh](N1C(=O)CC[C@@H]1OC(=O)C)N1C(=O)CC[C@@H]1OC(=O)C.CC#N.CC#N.CC(C)O
• Canonical SMILES: CC(O)C.COC(=O)[C@@H]1CCC(=O)N1[Rh](N1C(=O)CC[C@H]1C(=O)OC)[Rh](N1C(=O)CC[C@@H]1OC(=O)C)N1C(=O)CC[C@@H]1OC(=O)C.CC#N.CC#N
• InChI: InChI=1S/4C6H9NO3.C3H8O.2C2H3N.2Rh/c2*1-10-6(9)4-2-3-5(8)7-4;2*1-4(8)10-6-3-2-5(9)7-6;1-3(2)4;2*1-2-3;;/h2*4H,2-3H2,1H3,(H,7,8);2*6H,2-3H2,1H3,(H,7,9);3-4H,1-2H3;2*1H3;;/q;;;;;;;2*+2/p-4/t2*4-;2*6-;;;;;/m0000...../s1
• InChIKey: ALUDLXZGMVYJQS-KHGPLWJWSA-J

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131796-58-2
• MDL Number: MFCD00192122

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.085
• LogD (pH = 7.4): -2.085
• Log P: -2.085
• Molar Refractivity: 127.6132 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
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A