zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline

C45H53N3O2Zn — CID 139038761

IUPACzinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].c1ccc2ncccc2c1
InChIInChI=1S/C36H48N2O2.C9H7N.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-6-9-8(4-1)5-3-7-10-9;/h13-22,39-40H,1-12H3;1-7H;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyXGHGMSQSNQFRKA-XIDIDSRISA-L
MW733.33 g/mol
LogP10.76
Rot. Bonds4

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

zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline (PubChem CID 139038761) has the molecular formula C45H53N3O2Zn and a molecular weight of 733.33 g/mol. Its IUPAC name is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline.

Molecular Properties

Compound Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
PubChem CID139038761
Molecular FormulaC45H53N3O2Zn
Molecular Weight733.33 g/mol
Exact Mass731.34
IUPAC Namezinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].c1ccc2ncccc2c1
InChIInChI=1S/C36H48N2O2.C9H7N.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-6-9-8(4-1)5-3-7-10-9;/h13-22,39-40H,1-12H3;1-7H;/q;;+2/p-2/b37-21+,38-22+;;
InChIKeyXGHGMSQSNQFRKA-XIDIDSRISA-L
XLogP10.76
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.33
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
CID 139160116
zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
CID 139160118
zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
CID 139160121
2,4-Di-tert-butyl-6-{[(quinolin-8-yl)amino]methylidene}cyclohexa-2,4-dien-1-one
CID 136051171
8,10-Ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
CID 58291334
CID 161880474
CID 161880474
2,6-Ditert-butyl-4-(9-fluoropyrido[1,2-a]indol-10-yl)phenol
CID 172220516
2,6-Ditert-butyl-4-(3-fluoropyrido[1,2-a]indol-10-yl)phenol
CID 172220517
2-[4-(3,5-Ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-4-fluorophenol
CID 176614234
2-[4-(3,5-Ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol
CID 176614296
4-Tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
CID 90704806

Frequently Asked Questions

What is the IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline?
The IUPAC name of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline (CID 139038761) is zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline.
What is the SMILES notation for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline?
The canonical SMILES for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline is CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Zn+2].c1ccc2ncccc2c1.
What is the InChIKey of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline?
The InChIKey is XGHGMSQSNQFRKA-XIDIDSRISA-L. The full InChI is InChI=1S/C36H48N2O2.C9H7N.Zn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-6-9-8(4-1)5-3-7-10-9;/h13-22,39-40H,1-12H3;1-7H;/q;;+2/p-2/b37-21+,38-22+;;.
What are the key properties of zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline?
zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline has a molecular weight of 733.33 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline is sourced from PubChem (CID 139038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).