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2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
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ChemBase ID:
158726
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Molecular Formular:
C48H38N4O4
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Molecular Mass:
734.83972
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Monoisotopic Mass:
734.28930572
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SMILES and InChIs
SMILES:
COc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)OC)/C=C4)/c1ccc(cc1)OC)/cc3)/c1ccc(cc1)OC)C=C2
Canonical SMILES:
COc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)OC)/C=C3)\c1ccc(cc1)OC)/[nH]2)/c1ccc(cc1)OC
InChI:
InChI=1S/C48H38N4O4/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/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKey:
PJOJZHHAECOAFH-PJEPRTEXSA-N
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Cite this record
CBID:158726 http://www.chembase.cn/molecule-158726.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
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IUPAC Traditional name
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2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
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Synonyms
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meso-Tetrakis(4-methoxyphenyl)porphine
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5,10,15,20-Tetrakis(4-methoxyphenyl)-21H,23H-porphine
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间-四羟乙基(4-甲氧苯基)卟啉
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CAS Number
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EC Number
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MDL Number
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MFCD00012072
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MFCD09909566
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.407351
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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10.507603
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LogD (pH = 7.4)
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10.589202
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Log P
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10.590296
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Molar Refractivity
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218.8542 cm3
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Polarizability
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95.36181 Å3
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Polar Surface Area
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94.28 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent