bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper

C34H48CuN4O8 — CID 135447689

IUPACbis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(C2=N[C@@H](C(C)(C)C)CO2)c1O.CC(C)(C)c1cc([N+](=O)[O-])cc(C2=N[C@@H](C(C)(C)C)CO2)c1O.[Cu]
InChIInChI=1S/2C17H24N2O4.Cu/c2*1-16(2,3)12-8-10(19(21)22)7-11(14(12)20)15-18-13(9-23-15)17(4,5)6;/h2*7-8,13,20H,9H2,1-6H3;/t2*13-;/m11./s1
InChIKeyLNCLDPGMAMESRJ-WFEKIRLUSA-N
MW704.32 g/mol
LogP7.58
Rot. Bonds4

About bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper

bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper (PubChem CID 135447689) has the molecular formula C34H48CuN4O8 and a molecular weight of 704.32 g/mol. Its IUPAC name is bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper.

Molecular Properties

Compound Namebis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper
PubChem CID135447689
Molecular FormulaC34H48CuN4O8
Molecular Weight704.32 g/mol
Exact Mass703.28
IUPAC Namebis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(C2=N[C@@H](C(C)(C)C)CO2)c1O.CC(C)(C)c1cc([N+](=O)[O-])cc(C2=N[C@@H](C(C)(C)C)CO2)c1O.[Cu]
InChIInChI=1S/2C17H24N2O4.Cu/c2*1-16(2,3)12-8-10(19(21)22)7-11(14(12)20)15-18-13(9-23-15)17(4,5)6;/h2*7-8,13,20H,9H2,1-6H3;/t2*13-;/m11./s1
InChIKeyLNCLDPGMAMESRJ-WFEKIRLUSA-N
XLogP7.58
TPSA169.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.32
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper?
The IUPAC name of bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper (CID 135447689) is bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper.
What is the SMILES notation for bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper?
The canonical SMILES for bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper is CC(C)(C)c1cc([N+](=O)[O-])cc(C2=N[C@@H](C(C)(C)C)CO2)c1O.CC(C)(C)c1cc([N+](=O)[O-])cc(C2=N[C@@H](C(C)(C)C)CO2)c1O.[Cu].
What is the InChIKey of bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper?
The InChIKey is LNCLDPGMAMESRJ-WFEKIRLUSA-N. The full InChI is InChI=1S/2C17H24N2O4.Cu/c2*1-16(2,3)12-8-10(19(21)22)7-11(14(12)20)15-18-13(9-23-15)17(4,5)6;/h2*7-8,13,20H,9H2,1-6H3;/t2*13-;/m11./s1.
What are the key properties of bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper?
bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper has a molecular weight of 704.32 g/mol, XLogP of 7.58, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper is sourced from PubChem (CID 135447689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).