nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione

• ChemBase编号: 108250
• 分子式: C34H16O2
• 平均质量: 456.48964
• 单一同位素质量: 456.11502975
• SMILES: O=C1c2ccccc2c2c3c1ccc1c4ccc5C(=O)c6ccccc6c6c5c4c(cc6)c(cc2)c31
• Canonical SMILES: O=C1c2ccccc2c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c2c(C1=O)cccc2
• InChI: InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H
• InChIKey: YKSGNOMLAIJTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione; nonacyclo[18.10.2.2^2,^5.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^7,^3^1.0^2^2,^2^7.0^2^8,^3^2]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione
• IUPAC传统名: violanthrone
• 别名: DIBENZANTHRONE, TECH; Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione

登记号

• CAS号: 116-71-2
• MDL号: MFCD00046330
• PubChem SID: 162095130
• PubChem CID: 8317

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.5400696
• LogD (pH = 7.4): 7.5400696
• Log P: 7.5400696
• 摩尔折射率: 142.4802 cm^3
• 极化性: 62.28102 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%

详细说明

MP Biomedicals - 05206687

MP Biomedicals Rare Chemical collection