2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)

C42H48N4O3V — CID 139169201

IUPAC2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
SMILESCC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[V+4]
InChIInChI=1S/C42H50N4O2.O.V/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12;;/h13-24,47-48H,1-12H3;;/q;-2;+4/p-2/b43-23+,44-24+;;
InChIKeyFUCURFYHXPWLFM-JNLAJAHESA-L
MW707.82 g/mol
LogP9.50
Rot. Bonds4

About 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)

2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) (PubChem CID 139169201) has the molecular formula C42H48N4O3V and a molecular weight of 707.82 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
PubChem CID139169201
Molecular FormulaC42H48N4O3V
Molecular Weight707.82 g/mol
Exact Mass707.32
IUPAC Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
SMILESCC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[V+4]
InChIInChI=1S/C42H50N4O2.O.V/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12;;/h13-24,47-48H,1-12H3;;/q;-2;+4/p-2/b43-23+,44-24+;;
InChIKeyFUCURFYHXPWLFM-JNLAJAHESA-L
XLogP9.50
TPSA125.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
The IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) (CID 139169201) is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+).
What is the SMILES notation for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
The canonical SMILES for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) is CC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[V+4].
What is the InChIKey of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
The InChIKey is FUCURFYHXPWLFM-JNLAJAHESA-L. The full InChI is InChI=1S/C42H50N4O2.O.V/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12;;/h13-24,47-48H,1-12H3;;/q;-2;+4/p-2/b43-23+,44-24+;;.
What are the key properties of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) has a molecular weight of 707.82 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) is sourced from PubChem (CID 139169201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).