5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium

C32H58N3O7Pd- — CID 163793481

IUPAC5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)cc1N.CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1O.CCO.N.O=CO.[CH3-].[Pd]
InChIInChI=1S/C14H21NO3.C14H23NO.C2H6O.CH2O2.CH3.H3N.Pd/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15;1-2-3;2-1-3;;;/h7-8,16H,1-6H3;7-8,16H,15H2,1-6H3;3H,2H2,1H3;1H,(H,2,3);2*1H3;/q;;;;-1;;
InChIKeyLLLWDBUEWZAAEM-UHFFFAOYSA-N
MW703.25 g/mol
LogP7.77
Rot. Bonds1

About 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium

5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium (PubChem CID 163793481) has the molecular formula C32H58N3O7Pd- and a molecular weight of 703.25 g/mol. Its IUPAC name is 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium.

Molecular Properties

Compound Name5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium
PubChem CID163793481
Molecular FormulaC32H58N3O7Pd-
Molecular Weight703.25 g/mol
Exact Mass702.33
IUPAC Name5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)cc1N.CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1O.CCO.N.O=CO.[CH3-].[Pd]
InChIInChI=1S/C14H21NO3.C14H23NO.C2H6O.CH2O2.CH3.H3N.Pd/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15;1-2-3;2-1-3;;;/h7-8,16H,1-6H3;7-8,16H,15H2,1-6H3;3H,2H2,1H3;1H,(H,2,3);2*1H3;/q;;;;-1;;
InChIKeyLLLWDBUEWZAAEM-UHFFFAOYSA-N
XLogP7.77
TPSA202.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 57.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol
CID 57470240
4-tert-butyl-2-deuterio-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenol
CID 153058077
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
2-amino-4-nitrophenol;ethanol
CID 174857010
[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
CID 134568959
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
2-amino-5-methyl-4-nitrophenol
CID 12781867
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
1-(2-amino-4-hydroxy-5-nitrophenyl)ethanone
CID 131568255
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
5-tert-butyl-2,4-dihydroxybenzaldehyde
CID 121218668

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium?
The IUPAC name of 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium (CID 163793481) is 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium.
What is the SMILES notation for 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium?
The canonical SMILES for 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium is CC(C)(C)c1cc(C(C)(C)C)c(O)cc1N.CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1O.CCO.N.O=CO.[CH3-].[Pd].
What is the InChIKey of 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium?
The InChIKey is LLLWDBUEWZAAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C14H23NO.C2H6O.CH2O2.CH3.H3N.Pd/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15;1-2-3;2-1-3;;;/h7-8,16H,1-6H3;7-8,16H,15H2,1-6H3;3H,2H2,1H3;1H,(H,2,3);2*1H3;/q;;;;-1;;.
What are the key properties of 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium?
5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium has a molecular weight of 703.25 g/mol, XLogP of 7.77, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium is sourced from PubChem (CID 163793481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).