λ2-cobalt(2+) ion 2,7,12,17-tetrakis(4-methoxyphenyl)-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

• ChemBase ID: 296095
• Molecular Formular: C48H36CoN4O4
• Molecular Mass: 791.75704
• Monoisotopic Mass: 791.20685065
• SMILES: COc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[n-]/c(=C(\C4=N/C(=C(\c5[n-]c1cc5)/c1ccc(cc1)OC)/C=C4)/c1ccc(cc1)OC)/cc3)/c1ccc(cc1)OC)C=C2.[Co+2]
• Canonical SMILES: COc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccc(cc1)OC)/C=C3)\c1ccc(cc1)OC)/[n-]2)/c1ccc(cc1)OC.[Co+2]
• InChI: InChI=1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
• InChIKey: QBCIMRXPMLWVML-NHZJRHMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-cobalt(2+) ion 2,7,12,17-tetrakis(4-methoxyphenyl)-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
• IUPAC Traditional name: λ^2-cobalt(2+) ion 2,7,12,17-tetrakis(4-methoxyphenyl)-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
• Synonyms: 5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine cobalt(II); Cobalt(II) meso-tetrakis(4-methoxyphenyl)porphine; 间-四羟乙基(4-甲氧苯基)卟啉钴(II)

Database IDs

• CAS Number: 28903-71-1
• MDL Number: MFCD00010724
• PubChem SID: 180681626
• PubChem CID: 6508738

CALCULATED PROPERTIES

• Acid pKa: 14.407351
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 10.507603
• LogD (pH = 7.4): 10.589202
• Log P: 10.590296
• Molar Refractivity: 220.0756 cm^3
• Polarizability: 94.86818 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否