zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane

C40H50N4O5S3Zn — CID 139163555

IUPACzinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
SMILESCC(C)(C)c1cccc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cccc(C(C)(C)C)c2[O-])c1[O-].CS(C)=O.CS(C)=O.CS(C)=O.[Zn+2]
InChIInChI=1S/C34H34N4O2.3C2H6OS.Zn/c1-33(2,3)23-13-9-11-21(31(23)39)19-35-27-17-29-30(38-26-16-8-7-15-25(26)37-29)18-28(27)36-20-22-12-10-14-24(32(22)40)34(4,5)6;3*1-4(2)3;/h7-20,39-40H,1-6H3;3*1-2H3;/q;;;;+2/p-2/b35-19+,36-20+;;;;
InChIKeyWHNUTPPNJNMKTD-IYPWDJLXSA-L
MW828.45 g/mol
LogP7.01
Rot. Bonds4

About zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane

zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane (PubChem CID 139163555) has the molecular formula C40H50N4O5S3Zn and a molecular weight of 828.45 g/mol. Its IUPAC name is zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane.

Molecular Properties

Compound Namezinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
PubChem CID139163555
Molecular FormulaC40H50N4O5S3Zn
Molecular Weight828.45 g/mol
Exact Mass826.22
IUPAC Namezinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
SMILESCC(C)(C)c1cccc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cccc(C(C)(C)C)c2[O-])c1[O-].CS(C)=O.CS(C)=O.CS(C)=O.[Zn+2]
InChIInChI=1S/C34H34N4O2.3C2H6OS.Zn/c1-33(2,3)23-13-9-11-21(31(23)39)19-35-27-17-29-30(38-26-16-8-7-15-25(26)37-29)18-28(27)36-20-22-12-10-14-24(32(22)40)34(4,5)6;3*1-4(2)3;/h7-20,39-40H,1-6H3;3*1-2H3;/q;;;;+2/p-2/b35-19+,36-20+;;;;
InChIKeyWHNUTPPNJNMKTD-IYPWDJLXSA-L
XLogP7.01
TPSA147.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.45
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane?
The IUPAC name of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane (CID 139163555) is zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane.
What is the SMILES notation for zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane?
The canonical SMILES for zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane is CC(C)(C)c1cccc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cccc(C(C)(C)C)c2[O-])c1[O-].CS(C)=O.CS(C)=O.CS(C)=O.[Zn+2].
What is the InChIKey of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane?
The InChIKey is WHNUTPPNJNMKTD-IYPWDJLXSA-L. The full InChI is InChI=1S/C34H34N4O2.3C2H6OS.Zn/c1-33(2,3)23-13-9-11-21(31(23)39)19-35-27-17-29-30(38-26-16-8-7-15-25(26)37-29)18-28(27)36-20-22-12-10-14-24(32(22)40)34(4,5)6;3*1-4(2)3;/h7-20,39-40H,1-6H3;3*1-2H3;/q;;;;+2/p-2/b35-19+,36-20+;;;;.
What are the key properties of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane?
zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane has a molecular weight of 828.45 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane is sourced from PubChem (CID 139163555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).