λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene tetrafluoroboranuide {11-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane

• ChemBase编号: 297366
• 分子式: C56H62BF4P2Rh
• 平均质量: 986.7491148
• 单一同位素质量: 986.34109752
• SMILES: c12cc(c(cc1)CCc1cc(c(cc1)CC2)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.[Rh+].C1=CCCC=CCC1.[B-](F)(F)(F)F
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.Cc1cc(C)cc(c1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)c1cc(C)cc(c1)C.[Rh+]
• InChI: InChI=1S/C48H50P2.C8H12.BF4.Rh/c1-31-17-32(2)22-43(21-31)49(44-23-33(3)18-34(4)24-44)47-29-39-9-13-41(47)15-11-40-10-14-42(16-12-39)48(30-40)50(45-25-35(5)19-36(6)26-45)46-27-37(7)20-38(8)28-46;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h9-10,13-14,17-30H,11-12,15-16H2,1-8H3;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-
• InChIKey: FQCYPZVLPSIHFY-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 tetrafluoroboranuide {11-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane; λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene tetrafluoroboranuide {14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane
• IUPAC传统名: λ^1-rhodium(1+) ion 1,5-cyclooctadiene, (Z,Z)- {11-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane tetrafluoroborate; λ^1-rhodium(1+) ion 1,5-cyclooctadiene, (Z,Z)- {14-[bis(3,5-dimethylphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(3,5-dimethylphenyl)phosphane tetrafluoroborate
• 别名: [(R)-4,12-Bis[di(3,5-xylyl)phosphino][2.2]paracyclophane](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (R)-Xyl-Phanephos]BF4; [(S)-4,12-Bis[di(3,5-xylyl)phosphino][2.2]paracyclophane](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; [Rh COD (S)-Xyl-Phanephos]BF4

登记号

• CAS号: 880136-41-4; 880257-53-4
• MDL号: MFCD16294985
• PubChem SID: 180682897
• PubChem CID: 11263178

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 14.8116
• LogD (pH = 7.4): 14.8116
• Log P: 14.8116
• 摩尔折射率: 220.1358 cm^3
• 极化性: 84.37414 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-P501

产品相关信息

• 纯度: Rh 11.8%