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

C43H52N4O3Zn — CID 139169200

IUPACzinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol
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.CO.[Zn+2]
InChIInChI=1S/C42H50N4O2.CH4O.Zn/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;1-2;/h13-24,47-48H,1-12H3;2H,1H3;/q;;+2/p-2/b43-23+,44-24+;;
InChIKeyMQXREVYYBDIUOZ-JNLAJAHESA-L
MW738.30 g/mol
LogP9.23
Rot. Bonds4

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

zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol (PubChem CID 139169200) has the molecular formula C43H52N4O3Zn and a molecular weight of 738.30 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol
PubChem CID139169200
Molecular FormulaC43H52N4O3Zn
Molecular Weight738.30 g/mol
Exact Mass736.33
IUPAC Namezinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol
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.CO.[Zn+2]
InChIInChI=1S/C42H50N4O2.CH4O.Zn/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;1-2;/h13-24,47-48H,1-12H3;2H,1H3;/q;;+2/p-2/b43-23+,44-24+;;
InChIKeyMQXREVYYBDIUOZ-JNLAJAHESA-L
XLogP9.23
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.30
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol (CID 139169200) is zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol 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.CO.[Zn+2].
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol?
The InChIKey is MQXREVYYBDIUOZ-JNLAJAHESA-L. The full InChI is InChI=1S/C42H50N4O2.CH4O.Zn/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;1-2;/h13-24,47-48H,1-12H3;2H,1H3;/q;;+2/p-2/b43-23+,44-24+;;.
What are the key properties of zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol?
zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol has a molecular weight of 738.30 g/mol, XLogP of 9.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methanol is sourced from PubChem (CID 139169200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).