(9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-stannadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene

• ChemBase编号: 132170
• 分子式: C32H16N8Sn
• 平均质量: 631.22404
• 单一同位素质量: 632.05198655
• SMILES: c1cc2c3n4c(c2cc1)N=C1N=C(N=c2n(c(=NC5=NC(=N3)c3c5cccc3)c3c2cccc3)[Sn]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Nc2c3ccccc3c3n2[Sn]n2c(=N1)c1ccccc1c2=NC1=NC(=N3)c2c1cccc2
• InChI: InChI=1S/C32H16N8.Sn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
• InChIKey: LLVONELOQJAYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-stannadecacyclo[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-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC传统名: (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-stannadecacyclo[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-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
• 别名: 酞菁锡(II); Tin(II) phthalocyanine

登记号

• CAS号: 15304-57-1
• MDL号: MFCD00058867
• PubChem SID: 162226447
• PubChem CID: 13628833

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.2127986
• LogD (pH = 7.4): 6.2128
• Log P: 6.2128
• 摩尔折射率: 156.9528 cm^3
• 极化性: 65.77915 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 0
• 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)
• 联合国危险货物编号: 3146
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 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
• RID/ADR: UN 3146 6.1/PG 3