{14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane

• ChemBase编号: 297354
• 分子式: C44H42O4P2
• 平均质量: 696.749402
• 单一同位素质量: 696.25583308
• SMILES: c1cc(ccc1OC)P(c1cc2ccc1CCc1ccc(c(c1)P(c1ccc(cc1)OC)c1ccc(cc1)OC)CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C44H42O4P2/c1-45-35-13-21-39(22-14-35)49(40-23-15-36(46-2)16-24-40)43-29-31-5-9-33(43)11-7-32-6-10-34(12-8-31)44(30-32)50(41-25-17-37(47-3)18-26-41)42-27-19-38(48-4)20-28-42/h5-6,9-10,13-30H,7-8,11-12H2,1-4H3
• InChIKey: JALREJYREHTOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane
• IUPAC传统名: {14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane
• 别名: (S)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane; (S)-An-Phanephos; (R)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane; (R)-An-Phanephos

登记号

• CAS号: 364732-86-5
• MDL号: MFCD16294982
• PubChem SID: 180682885
• PubChem CID: 59762669

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.0632
• LogD (pH = 7.4): 10.0632
• Log P: 10.0632
• 摩尔折射率: 205.659 cm^3
• 极化性: 80.16475 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 10
• 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