zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine

C39H39N5O2Zn — CID 139141350

IUPACzinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(/N=N/c3ccccc3)ccc2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].c1ccncc1
InChIInChI=1S/C34H36N4O2.C5H5N.Zn/c1-33(2,3)25-18-24(32(40)28(20-25)34(4,5)6)22-36-30-15-11-10-14-29(30)35-21-23-19-27(16-17-31(23)39)38-37-26-12-8-7-9-13-26;1-2-4-6-5-3-1;/h7-22,39-40H,1-6H3;1-5H;/q;;+2/p-2/b35-21+,36-22+,38-37+;;
InChIKeyTXKSKIVNZOAXJR-TZZJUJSSSA-L
MW675.16 g/mol
LogP9.42
Rot. Bonds6

About zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine

zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine (PubChem CID 139141350) has the molecular formula C39H39N5O2Zn and a molecular weight of 675.16 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine
PubChem CID139141350
Molecular FormulaC39H39N5O2Zn
Molecular Weight675.16 g/mol
Exact Mass673.24
IUPAC Namezinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(/N=N/c3ccccc3)ccc2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].c1ccncc1
InChIInChI=1S/C34H36N4O2.C5H5N.Zn/c1-33(2,3)25-18-24(32(40)28(20-25)34(4,5)6)22-36-30-15-11-10-14-29(30)35-21-23-19-27(16-17-31(23)39)38-37-26-12-8-7-9-13-26;1-2-4-6-5-3-1;/h7-22,39-40H,1-6H3;1-5H;/q;;+2/p-2/b35-21+,36-22+,38-37+;;
InChIKeyTXKSKIVNZOAXJR-TZZJUJSSSA-L
XLogP9.42
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.16
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine with MolForge

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Related Compounds

ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073
[Ti{(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(NMe2)2]
CID 139096121
dizinc;acetonitrile;bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(3-[(2R)-1-methylpyrrolidin-2-yl]pyridine)
CID 139127793
(salen)Zn(py)
CID 139128919
zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine
CID 139155560
[UO2(salophen)(py)]
CID 139156365
ZINC;2-[[2-[(2-oxido-3-phenylphenyl)methylideneamino]phenyl]iminomethyl]-6-phenylphenolate;pyridine
CID 139159422
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130
tBu-Ni-tBu-Ni-Bip
CID 139168364
ZINC;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine
CID 139181440
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
CID 139189754

Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine (CID 139141350) is zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine is CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(/N=N/c3ccccc3)ccc2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].c1ccncc1.
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine?
The InChIKey is TXKSKIVNZOAXJR-TZZJUJSSSA-L. The full InChI is InChI=1S/C34H36N4O2.C5H5N.Zn/c1-33(2,3)25-18-24(32(40)28(20-25)34(4,5)6)22-36-30-15-11-10-14-29(30)35-21-23-19-27(16-17-31(23)39)38-37-26-12-8-7-9-13-26;1-2-4-6-5-3-1;/h7-22,39-40H,1-6H3;1-5H;/q;;+2/p-2/b35-21+,36-22+,38-37+;;.
What are the key properties of zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine?
zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine has a molecular weight of 675.16 g/mol, XLogP of 9.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[2-[(2-oxido-5-phenyldiazenylphenyl)methylideneamino]phenyl]iminomethyl]phenolate;pyridine is sourced from PubChem (CID 139141350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).