pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4-carbaldehyde

• ChemBase编号: 310549
• 分子式: C21H14O
• 平均质量: 282.33526
• 单一同位素质量: 282.10446507
• SMILES: C12c3c(C(c4c2cccc4)c2c1cccc2)cc(C=O)cc3
• Canonical SMILES: O=Cc1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1S/C21H14O/c22-12-13-9-10-18-19(11-13)21-16-7-3-1-5-14(16)20(18)15-6-2-4-8-17(15)21/h1-12,20-21H
• InChIKey: IKDMGXWCXXHAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4-carbaldehyde
• IUPAC传统名: pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4-carbaldehyde
• 别名: pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene-4-carbaldehyde

登记号

• CAS号: 38303-29-6
• MDL号: MFCD00540047

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7644906
• LogD (pH = 7.4): 4.7644906
• Log P: 4.7644906
• 摩尔折射率: 89.2876 cm^3
• 极化性: 33.526184 Å^3
• 极化表面积: 17.07 Å^2