(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

• ChemBase编号: 112604
• 分子式: C44H28N4Ni
• 平均质量: 671.41332
• 单一同位素质量: 670.16673982
• SMILES: [Ni]1n2c3ccc2C(=C2C=CC(=N2)C(=c2ccc(=C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)n12)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Ni]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H28N4.Ni/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;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35?,42-37+,43-36?,43-38?,44-39?,44-40-
• InChIKey: CXIRWLOIAQYBLZ-LTGISEOBSA-N

名称和登记号

名称

• IUPAC标准名: (17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• IUPAC传统名: (17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• 别名: NICKEL meso-TETRAPHENYLPORPHINE

登记号

• CAS号: 14172-92-0
• PubChem SID: 162097503
• PubChem CID: 3748741

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.353123
• LogD (pH = 7.4): 10.354383
• Log P: 10.3544
• 摩尔折射率: 194.2228 cm^3
• 极化性: 87.78124 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 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: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 危险公开号: R:40-43-58
• 安全公开号: S:22-36-61

详细说明

MP Biomedicals - 05224841

MP Biomedicals Rare Chemical collection