Predicted properties of the compound entered.

ID QJEUKLLLLBNJQN-ZDWRSTOHSA-N
Formula C52H74N6O12S4
IUPAC Name (3S,6S,9S,12S,15S,18S,21S,24S)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-nitrophenyl)methyl]-5,11,17,23-tetrasulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,8,14,20-tetrone
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C52H74N6O12S4/c1-29(2)23-39-49(59)67-33(9)45(71)53(11)42(26-32(7)8)52(62)70-44(28-36-17-21-38(22-18-36)58(65)66)48(74)56(14)40(24-30(3)4)50(60)68-34(10)46(72)54(12)41(25-31(5)6)51(61)69-43(47(73)55(39)13)27-35-15-19-37(20-16-35)57(63)64/h15-22,29-34,39-44H,23-28H2,1-14H3/t33-,34-,39-,40-,41-,42-,43-,44-/m0/s1
Standard InChIKey (User Input) InChIKey=QJEUKLLLLBNJQN-ZDWRSTOHSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
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Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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