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4,5,9,10,14,15,19,20-octaethyl-22-oxo-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
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ChemBase ID:
151887
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Molecular Formular:
C36H54N4OV
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Molecular Mass:
609.78166
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Monoisotopic Mass:
609.37372187
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SMILES and InChIs
SMILES:
CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[V]3=O)C(=C1CC)CC)CC
Canonical SMILES:
CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[V](=O)n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)CC
InChI:
InChI=1S/C36H54N4.O.V/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;;/h29-30,35-37,40H,9-20H2,1-8H3;;/q-2;;+2
InChIKey:
PKOMAYOPNZTCBY-UHFFFAOYSA-N
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Cite this record
CBID:151887 http://www.chembase.cn/molecule-151887.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,5,9,10,14,15,19,20-octaethyl-22-oxo-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
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IUPAC Traditional name
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4,5,9,10,14,15,19,20-octaethyl-22-oxo-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
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Synonyms
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2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine vanadium(IV) oxide
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八乙基卟吩氧钒
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CAS Number
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MDL Number
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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
H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-1.2851014
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LogD (pH = 7.4)
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0.11130673
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Log P
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5.8828
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Molar Refractivity
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172.9429 cm3
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Polarizability
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69.23822 Å3
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Polar Surface Area
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50.99 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
Sigma Aldrich -
363715
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Features and Benefits Starting material in the preparation of the π-cation radical derivative [VO(OH)2(OEP •)]SbCl6.1 Packaging 100 mg in glass bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent