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27860-55-5 molecular structure
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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

ChemBase ID: 151887
Molecular Formular: C36H54N4OV
Molecular Mass: 609.78166
Monoisotopic Mass: 609.37372187
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

Cite this record

CBID:151887 http://www.chembase.cn/molecule-151887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine vanadium(IV) oxide
八乙基卟吩氧钒
CAS Number
27860-55-5
MDL Number
MFCD00058868
PubChem SID
162246033
24862212
PubChem CID
71311536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
363715 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2851014  LogD (pH = 7.4) 0.11130673 
Log P 5.8828  Molar Refractivity 172.9429 cm3
Polarizability 69.23822 Å3 Polar Surface Area 50.99 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 407 nm expand Show data source
λmax 571 nm (2nd) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C36H44N4OV expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 363715 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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