bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)

C42H52N4O8Pd2 — CID 135423433

IUPACbis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
SMILESCC(C)(C)c1cc(/N=C\c2ccc([N+](=O)[O-])cc2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(/N=C\c2ccc([N+](=O)[O-])cc2O)c(O)c(C(C)(C)C)c1.[Pd].[Pd]
InChIInChI=1S/2C21H26N2O4.2Pd/c2*1-20(2,3)14-9-16(21(4,5)6)19(25)17(10-14)22-12-13-7-8-15(23(26)27)11-18(13)24;;/h2*7-12,24-25H,1-6H3;;/b2*22-12-;;
InChIKeyVWDOPIBDYQIVQV-XZEPIQDISA-N
MW953.74 g/mol
LogP10.70
Rot. Bonds6

About bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)

bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium) (PubChem CID 135423433) has the molecular formula C42H52N4O8Pd2 and a molecular weight of 953.74 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
PubChem CID135423433
Molecular FormulaC42H52N4O8Pd2
Molecular Weight953.74 g/mol
Exact Mass952.19
IUPAC Namebis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
SMILESCC(C)(C)c1cc(/N=C\c2ccc([N+](=O)[O-])cc2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(/N=C\c2ccc([N+](=O)[O-])cc2O)c(O)c(C(C)(C)C)c1.[Pd].[Pd]
InChIInChI=1S/2C21H26N2O4.2Pd/c2*1-20(2,3)14-9-16(21(4,5)6)19(25)17(10-14)22-12-13-7-8-15(23(26)27)11-18(13)24;;/h2*7-12,24-25H,1-6H3;;/b2*22-12-;;
InChIKeyVWDOPIBDYQIVQV-XZEPIQDISA-N
XLogP10.70
TPSA191.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.74
LogP ≤ 510.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol
CID 136591637
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol
CID 135548956
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol
CID 139203412
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
CID 136913238
2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
CID 142621598
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)?
The IUPAC name of bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium) (CID 135423433) is bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium).
What is the SMILES notation for bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)?
The canonical SMILES for bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium) is CC(C)(C)c1cc(/N=C\c2ccc([N+](=O)[O-])cc2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(/N=C\c2ccc([N+](=O)[O-])cc2O)c(O)c(C(C)(C)C)c1.[Pd].[Pd].
What is the InChIKey of bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)?
The InChIKey is VWDOPIBDYQIVQV-XZEPIQDISA-N. The full InChI is InChI=1S/2C21H26N2O4.2Pd/c2*1-20(2,3)14-9-16(21(4,5)6)19(25)17(10-14)22-12-13-7-8-15(23(26)27)11-18(13)24;;/h2*7-12,24-25H,1-6H3;;/b2*22-12-;;.
What are the key properties of bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)?
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium) has a molecular weight of 953.74 g/mol, XLogP of 10.70, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium) is sourced from PubChem (CID 135423433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).