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

• ChemBase ID: 80052
• Molecular Formular: C37H46N6O7
• Molecular Mass: 686.79714
• Monoisotopic Mass: 686.34279784
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)C(=O)N(CCCCCCCCCC)CCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCN(C(=O)c1cc([N+](=O)[O-])c2c(c1)C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CCCCCCCCCC
• InChI: InChI=1S/C37H46N6O7/c1-3-5-7-9-11-13-15-17-19-40(20-18-16-14-12-10-8-6-4-2)37(44)27-21-30-34(28(25-38)26-39)31-23-29(41(45)46)24-33(43(49)50)36(31)35(30)32(22-27)42(47)48/h21-24H,3-20H2,1-2H3
• InChIKey: BPISZRYQUYGHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(decyl)-9-(dicyanomethylidene)-4,5,7-trinitro-9H-fluorene-2-carboxamide
• IUPAC Traditional name: N,N-bis(decyl)-9-(dicyanomethylidene)-4,5,7-trinitrofluorene-2-carboxamide
• Synonyms: N2,N2-didecyl-9-(dicyanomethylidene)-4,5,7-trinitro-9H-fluorene-2-carboxamide

Database IDs

• MDL Number: MFCD00275864
• PubChem SID: 162067172
• PubChem CID: 2775750

CALCULATED PROPERTIES

• Acid pKa: 19.695152
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 10.380302
• LogD (pH = 7.4): 10.380305
• Log P: 10.380305
• Molar Refractivity: 203.5288 cm^3
• Polarizability: 72.6964 Å^3
• Polar Surface Area: 205.35 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false