λ2-iron(2+) ion 3-carbamoylcyclopenta-2,4-dien-1-ide pentaphenylcyclopenta-2,4-dien-1-ide

• ChemBase编号: 141204
• 分子式: C41H31FeNO
• 平均质量: 609.53594
• 单一同位素质量: 609.17550212
• SMILES: c1ccc(cc1)C1=C([C-](C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[CH-]1C=CC(=C1)C(=O)N.[Fe+2]
• Canonical SMILES: c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.NC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C35H25.C6H6NO.Fe/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;7-6(8)5-3-1-2-4-5;/h1-25H;1-4H,(H2,7,8);/q2*-1;+2
• InChIKey: MPOSKPGPLSSGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-carbamoylcyclopenta-2,4-dien-1-ide pentaphenylcyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-carbamoylcyclopenta-2,4-dien-1-ide pentaphenylcyclopenta-2,4-dien-1-ide
• 别名: 1′-(氨基羰基)-1,2,3,4,5-五苯基-二茂铁; 1′,2′,3′4′,5′-五苯基二茂铁甲酰胺; 1′-(Aminocarbonyl)-1,2,3,4,5-pentaphenyl-ferrocene; 1′,2′,3′4′,5′-Pentaphenylferrocene carboxamide

登记号

• CAS号: 894777-14-1
• MDL号: MFCD10566976
• PubChem SID: 162235439
• PubChem CID: 71310582

理论计算性质

• Acid pKa: 9.584609
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.983381
• LogD (pH = 7.4): 8.980594
• Log P: 10.4093
• 摩尔折射率: 147.396 cm^3
• 极化性: 64.53731 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C41H31FeNO

详细说明

Sigma Aldrich - 671940

Analysis Note
含有 ~1 当量的氯仿
包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Asymmetric Aza-Claisen rearrangement1
• Synthesis and diastereoselective ortholithiation / cyclopalladation2
• Synthesis of enantioselective ferrocenyl-imidazoline palladacycle catalysts3