bis(λ2-cobalt(2+) ion) bis(3-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide) diacetylcyclodipalladoxane-1,3-diium bis(tetraphenylcyclobut-3-ene-1,2-diide)

• ChemBase ID: 140569
• Molecular Formular: C82H74Co2N2O6Pd2
• Molecular Mass: 1514.18116
• Monoisotopic Mass: 1512.2280501
• SMILES: CC(C)[C@H]1COC(=N1)C1=C[CH-]C=C1.CC(C)[C@H]1COC(=N1)C1=C[CH-]C=C1.CC(=O)[O+]1[Pd][O+]([Pd]1)C(=O)C.c1ccc(cc1)[C-]1C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)[C-]1C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1.[Co+2].[Co+2]
• Canonical SMILES: c1ccc(cc1)[C-]1[C-](c2ccccc2)C(=C1c1ccccc1)c1ccccc1.c1ccc(cc1)[C-]1[C-](c2ccccc2)C(=C1c1ccccc1)c1ccccc1.CC([C@H]1COC(=N1)C1=C[CH-]C=C1)C.CC([C@H]1COC(=N1)C1=C[CH-]C=C1)C.CC(=O)[O+]1[Pd][O+]([Pd]1)C(=O)C.[Co+2].[Co+2]
• InChI: InChI=1S/2C28H20.2C11H14NO.2C2H3O2.2Co.2Pd/c2*1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)27(25)23-17-9-3-10-18-23;2*1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;2*1-2(3)4;;;;/h2*1-20H;2*3-6,8,10H,7H2,1-2H3;2*1H3;;;;/q2*-2;2*-1;2*+1;2*+2;;/t;;2*10-;;;;;;/m..11....../s1
• InChIKey: GSZKEBQWVBAKBG-OBZHMDMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^2-cobalt(2+) ion) bis(3-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide) diacetylcyclodipalladoxane-1,3-diium bis(tetraphenylcyclobut-3-ene-1,2-diide)
• IUPAC Traditional name: bis(λ^2-cobalt(2+) ion) bis(3-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide) diacetylcyclodipalladoxane-1,3-diium bis(tetraphenylcyclobut-3-ene-1,2-diide)
• Synonyms: Di-μ-acetatobis[η5-(S)-(pR)-2-(2′-(4′-methylethyl)oxazolinyl)cyclopentadienyl,1-C,3′-N)(η4-tetraphenylcyclobutadiene)cobalt]dipalladium; [Bis[μ-(acetato-κO: κO′)]dipalladium]bis[1,1′,1′′,1′′′-(η4-1,3-cyclobutadiene-1,2,3,4-tetrayl)tetrakis[benzene]]bis[μ-[(1-η:1,2,3,4,5-η)-2-[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl-κN3]-2,4-cyclopentadien-1-ylidene]]dicobalt; (S)-(+)-COP-OAc Catalyst; [双[μ-(乙酸-κO: κO′)]二钯]双[1,1′,1′′,1′′′-(η4-1,3-环丁二烯-1,2,3,4-四基)四[苯]]双[μ-[(1-η:1,2,3,4,5-η)-2-[(4S)-4,5-二氢-4-(1-甲基乙基)-2-噁唑基-κN3]-2,4-环戊二烯-1-亚基]]二钴; 二-μ-乙酸双[η5-(S)-(pR)-2-(2′-(4′-甲基乙基)噁唑啉基)环戊二烯基,1-C,3′-N)(η4-四苯基环丁二烯)钴]二钯; (S)-(+)-COP-OAc 催化剂

Database IDs

• CAS Number: 222400-03-5
• PubChem SID: 24884540

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.379484
• LogD (pH = 7.4): 0.379484
• Log P: 7.2897964
• Molar Refractivity: 117.5046 cm^3
• Polarizability: 46.03603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250-257 °C (decomposition)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C82H72O6N2Co2Pd2

DETAILS

Sigma Aldrich - 661716

Application
Catalyst used for the synthesis of chiral allylic ethers.1
Packaging
1 g in glass bottle
250 mg in glass bottle