λ2-iron(2+) ion 4-{[3-tert-butyl-5-(diphenylphosphanyl)cyclopenta-1(5),3-dien-2-id-1-yl](phenyl)phosphanyl}benzen-1-ide 5-tert-butyl-2,3-bis(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide

• ChemBase编号: 280879
• 分子式: C66H61FeP4-
• 平均质量: 1033.930584
• 单一同位素质量: 1033.30731097
• SMILES: C1(=C(P(c2ccccc2)c2ccccc2)C=C([CH-]1)C(C)(C)C)P(c1cc[c-]cc1)c1ccccc1.C1(=C(P(c2ccccc2)c2ccccc2)C=C([CH-]1)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2]
• Canonical SMILES: CC(C1=CC(=C([CH-]1)P(c1ccccc1)c1cc[c-]cc1)P(c1ccccc1)c1ccccc1)(C)C.CC(C1=CC(=C([CH-]1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)(C)C.[Fe+2]
• InChI: InChI=1S/C33H31P2.C33H30P2.Fe/c2*1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;/h4-25H,1-3H3;4-6,8-25H,1-3H3;/q-1;-2;+2
• InChIKey: VZGLEPVGIWXDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 4-{[3-tert-butyl-5-(diphenylphosphanyl)cyclopenta-1(5),3-dien-2-id-1-yl](phenyl)phosphanyl}benzen-1-ide 5-tert-butyl-2,3-bis(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 4-{[3-tert-butyl-5-(diphenylphosphanyl)cyclopenta-1(5),3-dien-2-id-1-yl](phenyl)phosphanyl}benzen-1-ide 5-tert-butyl-2,3-bis(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide
• 别名: bis([4-tert-butyl-2-(diphenylphosphanyl)cyclopentyl]diphenylphosphane) iron

登记号

• MDL号: MFCD09971735
• PubChem SID: 180666410
• PubChem CID: 73994579

理论计算性质

• Acid pKa: 10.006487
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.2686872
• LogD (pH = 7.4): 7.267691
• Log P: 9.8506
• 摩尔折射率: 151.374 cm^3
• 极化性: 59.64014 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 8.412

产品相关信息

• 纯度: 95%