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

C48H66N4O5S3Zn — CID 139163554

IUPACzinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
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.CS(C)=O.CS(C)=O.CS(C)=O.[Zn+2]
InChIInChI=1S/C42H50N4O2.3C2H6OS.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;3*1-4(2)3;/h13-24,47-48H,1-12H3;3*1-2H3;/q;;;;+2/p-2/b43-23+,44-24+;;;;
InChIKeyQAESGQYYNHYCIK-LYHHABAHSA-L
MW940.67 g/mol
LogP9.60
Rot. Bonds4

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

zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane (PubChem CID 139163554) has the molecular formula C48H66N4O5S3Zn and a molecular weight of 940.67 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;methylsulfinylmethane.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
PubChem CID139163554
Molecular FormulaC48H66N4O5S3Zn
Molecular Weight940.67 g/mol
Exact Mass938.35
IUPAC Namezinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane
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.CS(C)=O.CS(C)=O.CS(C)=O.[Zn+2]
InChIInChI=1S/C42H50N4O2.3C2H6OS.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;3*1-4(2)3;/h13-24,47-48H,1-12H3;3*1-2H3;/q;;;;+2/p-2/b43-23+,44-24+;;;;
InChIKeyQAESGQYYNHYCIK-LYHHABAHSA-L
XLogP9.60
TPSA147.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.67
LogP ≤ 59.60
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;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane (CID 139163554) is zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane.
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;methylsulfinylmethane?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane 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.CS(C)=O.CS(C)=O.CS(C)=O.[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;methylsulfinylmethane?
The InChIKey is QAESGQYYNHYCIK-LYHHABAHSA-L. The full InChI is InChI=1S/C42H50N4O2.3C2H6OS.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;3*1-4(2)3;/h13-24,47-48H,1-12H3;3*1-2H3;/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;methylsulfinylmethane?
zinc;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenolate;methylsulfinylmethane has a molecular weight of 940.67 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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;methylsulfinylmethane is sourced from PubChem (CID 139163554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).