N-decyl-9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxamide

• ChemBase ID: 79700
• Molecular Formular: C27H26N6O7
• Molecular Mass: 546.53134
• Monoisotopic Mass: 546.1862972
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C(=O)NCCCCCCCCCC)[N+](=O)[O-])C2=C(C#N)C#N)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCNC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C27H26N6O7/c1-2-3-4-5-6-7-8-9-10-30-27(34)22-13-18(31(35)36)11-20-24(17(15-28)16-29)21-12-19(32(37)38)14-23(33(39)40)26(21)25(20)22/h11-14H,2-10H2,1H3,(H,30,34)
• InChIKey: WMROAVPUQAYXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-decyl-9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxamide
• IUPAC Traditional name: N-decyl-9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxamide
• Synonyms: N4-decyl-9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD00180624
• PubChem SID: 162044463
• PubChem CID: 2775335

CALCULATED PROPERTIES

• Acid pKa: 14.034325
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 6.165318
• LogD (pH = 7.4): 6.1653185
• Log P: 6.1653185
• Molar Refractivity: 157.1525 cm^3
• Polarizability: 54.347157 Å^3
• Polar Surface Area: 214.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false