-
22-oxo-2,7,12,17-tetraphenyl-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:
145727
-
Molecular Formular:
C44H38N4OV
-
Molecular Mass:
689.74022
-
Monoisotopic Mass:
689.24852136
-
SMILES and InChIs
SMILES:
c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[V]4=O)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
Canonical SMILES:
O=[V]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccccc3)C=C1)c1ccccc1)c1ccccc1)N2)c1ccccc1
InChI:
InChI=1S/C44H38N4.O.V/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;;/h1-28,33,35,38,40-45,48H;;/q-2;;+2
InChIKey:
PVZWGIZMCAARHV-UHFFFAOYSA-N
-
Cite this record
CBID:145727 http://www.chembase.cn/molecule-145727.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
22-oxo-2,7,12,17-tetraphenyl-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
|
22-oxo-2,7,12,17-tetraphenyl-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
|
Oxo[5,10,15,20-tetraphenylporphinato(2-)]vanadium
|
Vanadyl(IV) meso-tetraphenylporphine
|
5,10,15,20-Tetraphenyl-21H,23H-porphine vanadium(IV) oxide
|
氧代[5,10,15,20-四苯基卟吩(2-)]钒
|
氧钒(IV)基内消旋-四苯基卟吩
|
四苯基卟吩氧化钒
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.033459824
|
LogD (pH = 7.4)
|
1.6676894
|
Log P
|
7.1092
|
Molar Refractivity
|
196.8877 cm3
|
Polarizability
|
78.49819 Å3
|
Polar Surface Area
|
50.99 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent