3,6,12,15,21,24,30,33-octabutoxy-38-[(triethylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

• ChemBase编号: 138128
• 分子式: C70H101AlN8O9Si
• 平均质量: 1253.666178
• 单一同位素质量: 1252.72761701
• SMILES: CCCCOc1c2c3n4c(c2c(cc1)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(ccc3OCCCC)OCCCC)c3c2c(ccc3OCCCC)OCCCC)[Al]4O[Si](CC)(CC)CC)c2c1c(ccc2OCCCC)OCCCC
• Canonical SMILES: CC[Si](O[Al]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3c(OCCCC)ccc2OCCCC)c2c1c(OCCCC)ccc2OCCCC)c1c5c(OCCCC)ccc1OCCCC)c1c4c(OCCCC)ccc1OCCCC)(CC)CC
• InChI: InChI=1S/C64H86N8O8.C6H15OSi.Al/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;1-4-8(7,5-2)6-3;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;4-6H2,1-3H3;/q-2;-1;+3
• InChIKey: ASQADDPUTARNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,12,15,21,24,30,33-octabutoxy-38-[(triethylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• IUPAC传统名: 3,6,12,15,21,24,30,33-octabutoxy-38-[(triethylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• 别名: 1,4,8,11,15,18,22,25-八丁氧基-29H,31H-酞菁三乙基硅氧化铝; Aluminum 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine triethylsiloxide

登记号

• CAS号: 129707-63-7
• MDL号: MFCD00191716
• PubChem SID: 162232386; 24864105
• PubChem CID: 71310108

理论计算性质

• Acid pKa: 14.131938
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 17.9366
• LogD (pH = 7.4): 17.9366
• Log P: 17.9366
• 摩尔折射率: 347.0919 cm^3
• 极化性: 144.55713 Å^3
• 极化表面积: 187.67 Å^2
• 可自由旋转的化学键: 37
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 100 °C (dec.)(lit.)
• 紫外吸收波长: λmax 766 nm

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C70H95AlN8O9Si