2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium

C25H29N2O3V-5 — CID 139165120

IUPAC2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium
SMILESCc1ccc2cccc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2n1.[O-2].[O-2].[V]
InChIInChI=1S/C25H30N2O.2O.V/c1-16-11-12-17-9-8-10-21(22(17)27-16)26-15-18-13-19(24(2,3)4)14-20(23(18)28)25(5,6)7;;;/h8-15,28H,1-7H3;;;/q;2*-2;/p-1/b26-15+;;;
InChIKeyBHIBBKZUQYIXFE-FGKDPREUSA-M
MW456.46 g/mol
LogP5.72
Rot. Bonds2

About 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium

2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium (PubChem CID 139165120) has the molecular formula C25H29N2O3V-5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium
PubChem CID139165120
Molecular FormulaC25H29N2O3V-5
Molecular Weight456.46 g/mol
Exact Mass456.16
IUPAC Name2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium
SMILESCc1ccc2cccc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2n1.[O-2].[O-2].[V]
InChIInChI=1S/C25H30N2O.2O.V/c1-16-11-12-17-9-8-10-21(22(17)27-16)26-15-18-13-19(24(2,3)4)14-20(23(18)28)25(5,6)7;;;/h8-15,28H,1-7H3;;;/q;2*-2;/p-1/b26-15+;;;
InChIKeyBHIBBKZUQYIXFE-FGKDPREUSA-M
XLogP5.72
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 136184524
zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
CID 139160116
zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
CID 139160118
zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
CID 139160121
2,4-Di-tert-butyl-6-{[(quinolin-8-yl)amino]methylidene}cyclohexa-2,4-dien-1-one
CID 136051171
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
CID 90704806
1-[(2-Methyl-8-quinolyl)aminomethylene]naphthalen-2(1H)-one
CID 136706051
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
(salen)Zn(py)
CID 139128919
zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
CID 139131610
Bis(1-[(2-methylquinolin-8-yl)iminomethyl]naphthalen-2-olate);bis(oxygen(2-));uranium
CID 139139744
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium?
The IUPAC name of 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium (CID 139165120) is 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium.
What is the SMILES notation for 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium?
The canonical SMILES for 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium is Cc1ccc2cccc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2n1.[O-2].[O-2].[V].
What is the InChIKey of 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium?
The InChIKey is BHIBBKZUQYIXFE-FGKDPREUSA-M. The full InChI is InChI=1S/C25H30N2O.2O.V/c1-16-11-12-17-9-8-10-21(22(17)27-16)26-15-18-13-19(24(2,3)4)14-20(23(18)28)25(5,6)7;;;/h8-15,28H,1-7H3;;;/q;2*-2;/p-1/b26-15+;;;.
What are the key properties of 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium?
2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium has a molecular weight of 456.46 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium is sourced from PubChem (CID 139165120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).