2,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

• ChemBase ID: 191690
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: c12n3cc(n1CCCCc2c(c3)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cn2c3c1CCCCn3c(c2)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24N2O2/c1-27-19-10-6-17(7-11-19)22-15-25-16-23(18-8-12-20(28-2)13-9-18)26-14-4-3-5-21(22)24(25)26/h6-13,15-16H,3-5,14H2,1-2H3
• InChIKey: ZKCSMZUAIYFYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.0^4,^1^2]dodeca-2,5,7(12)-triene
• IUPAC Traditional name: 2,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.0^4,^1^2]dodeca-2,5,7(12)-triene

Database IDs

• PubChem SID: 164247600
• PubChem CID: 1427341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.020054
• LogD (pH = 7.4): 5.020054
• Log P: 5.020054
• Molar Refractivity: 112.402 cm^3
• Polarizability: 45.37622 Å^3
• Polar Surface Area: 27.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds