4-{[19-(3-carboxypropoxy)-9,22-dioxoheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaen-6-yl]oxy}butanoic acid

• ChemBase编号: 154228
• 分子式: C36H26O8
• 平均质量: 586.58684
• 单一同位素质量: 586.16276779
• SMILES: c1cc2c3c(c1)C(=O)c1cc(ccc1c3c1cccc3c1c2c1ccc(cc1C3=O)OCCCC(=O)O)OCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOc1ccc2c(c1)C(=O)c1c3c2c2cccc4c2c(c3ccc1)c1ccc(cc1C4=O)OCCCC(=O)O
• InChI: InChI=1S/C36H26O8/c37-29(38)9-3-15-43-19-12-14-22-27(17-19)35(41)25-7-1-5-23-31-21-13-11-20(44-16-4-10-30(39)40)18-28(21)36(42)26-8-2-6-24(34(26)31)32(22)33(23)25/h1-2,5-8,11-14,17-18H,3-4,9-10,15-16H2,(H,37,38)(H,39,40)
• InChIKey: XZWIRUDAKQRKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[19-(3-carboxypropoxy)-9,22-dioxoheptacyclo[13.11.1.1^2,^1^0.0^3,^8.0^1^6,^2^1.0^2^3,^2^7.0^1^4,^2^8]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaen-6-yl]oxy}butanoic acid
• IUPAC传统名: 4-{[19-(3-carboxypropoxy)-9,22-dioxoheptacyclo[13.11.1.1^2,^1^0.0^3,^8.0^1^6,^2^1.0^2^3,^2^7.0^1^4,^2^8]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaen-6-yl]oxy}butanoic acid
• 别名: 2,10-Bis(3-carboxypropyloxy)dibenzo[a,j]perylene-8,16-dione; 4,4′-[(8,16-Dihydro-8,16-dioxodibenzo[a,j]perylene-2,10-diyl)dioxy]dibutyric acid

登记号

• CAS号: 243670-14-6
• MDL号: MFCD07370110
• PubChem SID: 24883032; 162248367
• PubChem CID: 9938325

理论计算性质

• Acid pKa: 3.5844545
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.671458
• LogD (pH = 7.4): -0.53122354
• Log P: 5.9108367
• 摩尔折射率: 162.2702 cm^3
• 极化性: 67.04785 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 231-235 °C

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (CH)
• 适用性: suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C36H26O8

详细说明

Sigma Aldrich - 63951

Analysis Note
luminescence: Emax 668 nm (Eex: 620 nm in chloroform)
Other Notes
Highly photostable, NIR fluorescent label with larger Stokes shift than is usual for cyanine dyes and which is maximally excited, (max CHCl3) 620 nm, by He-Ne laser (630 nm) or diode laser (635 nm).1