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Predicted properties of the compound entered.

ID AAYRHVMBQJSLKA-QBNDHWEISA-N
Formula C78H72N6O2
IUPAC Name 6-[11,16-bis(4-tert-butylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-1(19),2(23),3,5,7,9,11,13,15,17-decaen-6-yl]-11,16-bis(4-tert-butylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-1(19),2(23),3,5,7,9,11,13,15,17-decaene
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C78H72N6O2/c1-75(2,3)49-21-13-45(14-22-49)69-57-33-29-53(79-57)55-31-35-61(81-55)73(63-39-37-59(83-63)71(67-43-41-65(69)85-67)47-17-25-51(26-18-47)77(7,8)9)74-62-36-32-56(82-62)54-30-34-58(80-54)70(46-15-23-50(24-16-46)76(4,5)6)66-42-44-68(86-66)72(60-38-40-64(74)84-60)48-19-27-52(28-20-48)78(10,11)12/h13-44,79-80,83-84H,1-12H3/b55-53-,56-54-,69-57-,69-65-,70-58-,70-66-,71-59-,71-67-,72-60-,72-68-,73-61+,73-63+,74-62+,74-64+
Standard InChIKey (User Input) InChIKey=AAYRHVMBQJSLKA-QBNDHWEISA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
For more property data (~2,100 data sets per compound) with higher accuracy , try our new database.
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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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Additional Information Link
1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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