13-(naphthalen-1-yl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 194820
• 分子式: C29H21N3OS
• 平均质量: 459.56154
• 单一同位素质量: 459.14053331
• SMILES: N1(C(=S)N2C(C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1C2Cc3c(C(N2C(=S)N1c1cccc2c1cccc2)c1ccccc1)[nH]c1c3cccc1
• InChI: InChI=1S/C29H21N3OS/c33-28-25-17-22-21-14-6-7-15-23(21)30-26(22)27(19-10-2-1-3-11-19)31(25)29(34)32(28)24-16-8-12-18-9-4-5-13-20(18)24/h1-16,25,27,30H,17H2
• InChIKey: VXCZEFBHXIYPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(naphthalen-1-yl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC传统名: 13-(naphthalen-1-yl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

登记号

• PubChem SID: 164250730
• PubChem CID: 5135593

理论计算性质

• Acid pKa: 13.243583
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.313758
• LogD (pH = 7.4): 6.313757
• Log P: 6.313758
• 摩尔折射率: 137.9725 cm^3
• 极化性: 55.924652 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds