2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase编号: 147040
• 分子式: C44H38CuN4
• 平均质量: 686.34532
• 单一同位素质量: 685.23924474
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Cu]4)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
• Canonical SMILES: C1=CC2NC1C(c1ccccc1)c1ccc3n1[Cu]n1c(C2c2ccccc2)ccc1C(C1NC(C3c2ccccc2)C=C1)c1ccccc1
• InChI: InChI=1S/C44H38N4.Cu/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28,33,35,38,40-45,48H;/q-2;+2
• InChIKey: DABXVIVTEMXFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• IUPAC传统名: 2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• 别名: 四苯基卟啉铜; 5,10,15,20-四苯基-21H,23H-卟吩铜(II); Copper TPP; 5,10,15,20-Tetraphenyl-21H,23H-porphine copper(II)

登记号

• CAS号: 14172-91-9
• EC号: 238-019-3
• MDL号: MFCD00148862
• PubChem SID: 162241232; 24855188
• PubChem CID: 71311251

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.29402718
• LogD (pH = 7.4): 0.7166237
• Log P: 6.895
• 摩尔折射率: 198.8574 cm^3
• 极化性: 78.38089 Å^3
• 极化表面积: 33.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 411 nm; λmax 536 nm (2nd)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C44H28CuN4

详细说明

Sigma Aldrich - 252182

包装
500 mg in glass bottle