tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-2(7),3,5,9(14),10,12,16(21),17,19,23(28),24,26,30(35),31,33,37,39,41,43(48),44,46-henicosaene

• ChemBase编号: 127671
• 分子式: C48H30
• 平均质量: 606.7518
• 单一同位素质量: 606.23475096
• SMILES: c12c3c4c5c6c1C1c7c(cccc7)C6c6c(cccc6)C5c5c(cccc5)C4c4c(cccc4)C3c3c(cccc3)C2c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C1c3c4C2c2ccccc2C2c4c4c5c3C(c3c1cccc3)c1c(C5c3c(C4c4c2cccc4)cccc3)cccc1
• InChI: InChI=1S/C48H30/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)39-31-19-7-8-20-32(31)41-34-22-10-12-24-36(34)42-35-23-11-9-21-33(35)40-30-18-6-5-17-29(30)38(26)44-43(37)45(39)47(41)48(42)46(40)44/h1-24,37-42H
• InChIKey: FYXBXZBCUROVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tridecacyclo[34.6.6.0^2,^7.0^8,^4^1.0^9,^1^4.0^1^5,^4^0.0^1^6,^2^1.0^2^2,^3^9.0^2^3,^2^8.0^2^9,^3^8.0^3^0,^3^5.0^3^7,^4^2.0^4^3,^4^8]octatetraconta-2(7),3,5,9(14),10,12,16(21),17,19,23(28),24,26,30(35),31,33,37,39,41,43(48),44,46-henicosaene
• IUPAC系统名: Hexabenzo[a,d,g,j,m,p]coronene
• IUPAC传统名: tridecacyclo[34.6.6.0^2,^7.0^8,^4^1.0^9,^1^4.0^1^5,^4^0.0^1^6,^2^1.0^2^2,^3^9.0^2^3,^2^8.0^2^9,^3^8.0^3^0,^3^5.0^3^7,^4^2.0^4^3,^4^8]octatetraconta-2(7),3,5,9(14),10,12,16(21),17,19,23(28),24,26,30(35),31,33,37,39,41,43(48),44,46-henicosaene
• 别名: Hexabenzocoronene

登记号

• CAS号: 1065-80-1
• PubChem SID: 162221989
• PubChem CID: 71308216; 66107
• Chemspider ID: 59495
• 维基百科标题: Hexabenzocoronene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 11.209474
• LogD (pH = 7.4): 11.209474
• Log P: 11.209474
• 摩尔折射率: 195.9948 cm^3
• 极化性: 74.30854 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false