magnesium(2+) ion 2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate

• ChemBase ID: 303341
• Molecular Formular: C44H30MgN4O
• Molecular Mass: 655.0402
• Monoisotopic Mass: 654.2270033
• SMILES: c1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[n-]/c(=C(\C4=N/C(=C(\c5[n-]c1cc5)/c1ccccc1)/C=C4)/c1ccccc1)/cc3)/c1ccccc1)C=C2.O.[Mg+2]
• Canonical SMILES: c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.O.[Mg+2]
• InChI: InChI=1S/C44H28N4.Mg.H2O/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28H;;1H2/q-2;+2;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: VTAVIQZTEKZUJO-YKKPBKTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion 2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate
• IUPAC Traditional name: magnesium(2+) ion 2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate
• Synonyms: Magnesium meso-tetraphenylporphine monohydrate; 间四苯基卟吩镁单水合物

Database IDs

• CAS Number: 14640-21-2
• MDL Number: MFCD00049815

CALCULATED PROPERTIES

• Acid pKa: 14.33949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.145424
• LogD (pH = 7.4): 11.219986
• Log P: 11.220981
• Molar Refractivity: 194.2228 cm^3
• Polarizability: 85.33784 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• TSCA Listed: 否