2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32(37),38,40,42(53),43,45,47,49,51-pentacosaene

• ChemBase编号: 147692
• 分子式: C48H30N8
• 平均质量: 718.8054
• 单一同位素质量: 718.259343
• SMILES: C1Cc2c(cc3/c/4=N/C5=N/C(=N\c6[nH]c(/N=C/7\N=C(/N=c(/c3c2)\[nH]4)c2c7cc3c(c2)cccc3)c2c6cc3c(c2)cccc3)/c2c5cc3c(c2)cccc3)CC1
• Canonical SMILES: C1CCc2c(C1)cc1c(c2)/c/2=N/C3=N/C(=N\c4[nH]c(/N=C/5\N=C(/N=c/1\[nH]2)c1cc2ccccc2cc51)c1c4cc2c(c1)cccc2)/c1c3cc2ccccc2c1
• InChI: InChI=1S/C48H30N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-6,9-14,17-24H,7-8,15-16H2,(H2,49,50,51,52,53,54,55,56)
• InChIKey: SMSOUNRQXXHLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.1^3,^1^4.1^1^6,^2^7.1^2^9,^4^0.0^4,^1^3.0^6,^1^1.0^1^7,^2^6.0^1^9,^2^4.0^3^0,^3^9.0^3^2,^3^7.0^4^3,^5^2.0^4^5,^5^0]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32(37),38,40,42(53),43,45,47,49,51-pentacosaene
• IUPAC传统名: 2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.1^3,^1^4.1^1^6,^2^7.1^2^9,^4^0.0^4,^1^3.0^6,^1^1.0^1^7,^2^6.0^1^9,^2^4.0^3^0,^3^9.0^3^2,^3^7.0^4^3,^5^2.0^4^5,^5^0]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32(37),38,40,42(53),43,45,47,49,51-pentacosaene
• 别名: 2,3-萘醛花青苷; 2,3-Naphthalocyanine

登记号

• CAS号: 23627-89-6
• MDL号: MFCD00134560
• Beilstein号: 4345876
• PubChem SID: 24863845; 162241878
• PubChem CID: 59944803

理论计算性质

• 摩尔折射率: 222.5642 cm^3
• 极化性: 91.55032 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false
• Acid pKa: 13.667535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 10.909845
• LogD (pH = 7.4): 10.909847
• Log P: 10.909847

分子性质

理化性质

• 紫外吸收波长: λmax 712 nm

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

• 主要成分: Dye content, 95%
• Empirical Formula (Hill Notation): C48H26N8

详细说明

Sigma Aldrich - 381896

包装
1 g in glass bottle