λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene [11-(diphenylphosphanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl]diphenylphosphane tetrafluoroboranuide

• ChemBase编号: 297382
• 分子式: C48H46BF4P2Rh
• 平均质量: 874.5364748
• 单一同位素质量: 874.21589701
• SMILES: c12cc(c(cc1)CCc1cc(c(cc1)CC2)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Rh+].C1=CCCC=CCC1.[B-](F)(F)(F)F
• Canonical SMILES: C1CC=CCCC=C1.c1ccc(cc1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C40H34P2.C8H12.BF4.Rh/c1-5-13-35(14-6-1)41(36-15-7-2-8-16-36)39-29-31-21-25-33(39)27-23-32-22-26-34(28-24-31)40(30-32)42(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-22,25-26,29-30H,23-24,27-28H2;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-
• InChIKey: AFXRTUXJZAFILZ-ONEVTFJLSA-N

名称和登记号

名称

• IUPAC标准名: λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene [11-(diphenylphosphanyl)tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl]diphenylphosphane tetrafluoroboranuide
• IUPAC传统名: λ^1-rhodium(1+) ion 1,5-cyclooctadiene, (Z,Z)- [11-(diphenylphosphanyl)tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl]diphenylphosphane tetrafluoroborate
• 别名: [(R)-4,12-Bis(diphenylphosphino)[2.2]paracyclophane](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (R)-Phanephos]BF4

登记号

• CAS号: 849950-56-7
• MDL号: MFCD16294983
• PubChem SID: 180682913
• PubChem CID: 12964431

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 11.074
• LogD (pH = 7.4): 11.074
• Log P: 11.074
• 摩尔折射率: 179.8062 cm^3
• 极化性: 70.25118 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

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: Rh 11.8%