N-[2,6-bis(propan-2-yl)phenyl]-6,12-di-tert-butyl-3,4,14,15-tetramethyl-9-(2-methyl-2-phenylpropylidene)-8,10-dioxa-9-molybdatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-imine

• ChemBase ID: 152132
• Molecular Formular: C46H61MoNO2
• Molecular Mass: 755.94204
• Monoisotopic Mass: 757.3756382
• SMILES: Cc1cc(c2c(c1C)c1c(c(cc(c1O[Mo](=CC(C)(C)c1ccccc1)(=Nc1c(cccc1C(C)C)C(C)C)O2)C(C)(C)C)C)C)C(C)(C)C
• Canonical SMILES: CC(c1cccc(c1N=[Mo]1(=CC(c2ccccc2)(C)C)Oc2c(c3c(O1)c(cc(c3C)C)C(C)(C)C)c(C)c(cc2C(C)(C)C)C)C(C)C)C
• InChI: InChI=1S/C24H34O2.C12H17N.C10H12.Mo/c1-13-11-17(23(5,6)7)21(25)19(15(13)3)20-16(4)14(2)12-18(22(20)26)24(8,9)10;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;/h11-12,25-26H,1-10H3;5-9H,1-4H3;1,4-8H,2-3H3;/q;;;+2/p-2
• InChIKey: YLWIQLXPHIAIEN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-bis(propan-2-yl)phenyl]-6,12-di-tert-butyl-3,4,14,15-tetramethyl-9-(2-methyl-2-phenylpropylidene)-8,10-dioxa-9-molybdatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2,4,6,11,13-hexaen-9-imine
• IUPAC Traditional name: 6,12-di-tert-butyl-N-(2,6-diisopropylphenyl)-3,4,14,15-tetramethyl-9-(2-methyl-2-phenylpropylidene)-8,10-dioxa-9-molybdatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2,4,6,11,13-hexaen-9-imine
• Synonyms: (S)-Schrock-Hoveyda Catalyst; 2,6-Diisopropylphenylimido-neophylidene[(S)-(-)-BIPHEN]molybdenum(VI); (S)-Schrock-Hoveyda 催化剂; 2,6-二异丙基苯基亚氨基-叔丁基亚苯基[(S)-(-)-BIPHEN]钼(VI)

Database IDs

• CAS Number: 205815-80-1
• MDL Number: MFCD01862462
• PubChem SID: 162246277; 24886282
• PubChem CID: 5044443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 16.397444
• LogD (pH = 7.4): 16.397795
• Log P: 16.3978
• Molar Refractivity: 212.9286 cm^3
• Polarizability: 86.47018 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (C)
• Empirical Formula (Hill Notation): C46H61MoNO2

DETAILS

Sigma Aldrich - 73022

Other Notes
Catalyst for the enantioselective olefin metathesis1,2,3
Packaging
100 mg in glass bottle