dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)

C42H42F12N2O4Zn2 — CID 139150190

IUPACdizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].[O-]C(C/C(=N/Cc1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[O-]C(C/C(=N/Cc1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/2C18H14F6NO.2C3H7O.2Zn/c2*19-17(20,21)16(26,18(22,23)24)11-15(14-9-5-2-6-10-14)25-12-13-7-3-1-4-8-13;2*1-3(2)4;;/h2*1-10H,11-12H2;2*3H,1-2H3;;/q4*-1;2*+2/b2*25-15-;;;;
InChIKeyYKVRTUGSCDTGPP-BJVGLJPQSA-N
MW997.56 g/mol
LogP8.08
Rot. Bonds10

About dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)

dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate) (PubChem CID 139150190) has the molecular formula C42H42F12N2O4Zn2 and a molecular weight of 997.56 g/mol. Its IUPAC name is dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate).

Molecular Properties

Compound Namedizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)
PubChem CID139150190
Molecular FormulaC42H42F12N2O4Zn2
Molecular Weight997.56 g/mol
Exact Mass994.15
IUPAC Namedizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].[O-]C(C/C(=N/Cc1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[O-]C(C/C(=N/Cc1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/2C18H14F6NO.2C3H7O.2Zn/c2*19-17(20,21)16(26,18(22,23)24)11-15(14-9-5-2-6-10-14)25-12-13-7-3-1-4-8-13;2*1-3(2)4;;/h2*1-10H,11-12H2;2*3H,1-2H3;;/q4*-1;2*+2/b2*25-15-;;;;
InChIKeyYKVRTUGSCDTGPP-BJVGLJPQSA-N
XLogP8.08
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.56
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ZINC bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)
CID 139150187

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)?
The IUPAC name of dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate) (CID 139150190) is dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate).
What is the SMILES notation for dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)?
The canonical SMILES for dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate) is CC(C)[O-].CC(C)[O-].[O-]C(C/C(=N/Cc1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[O-]C(C/C(=N/Cc1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)?
The InChIKey is YKVRTUGSCDTGPP-BJVGLJPQSA-N. The full InChI is InChI=1S/2C18H14F6NO.2C3H7O.2Zn/c2*19-17(20,21)16(26,18(22,23)24)11-15(14-9-5-2-6-10-14)25-12-13-7-3-1-4-8-13;2*1-3(2)4;;/h2*1-10H,11-12H2;2*3H,1-2H3;;/q4*-1;2*+2/b2*25-15-;;;;.
What are the key properties of dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)?
dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate) has a molecular weight of 997.56 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate) is sourced from PubChem (CID 139150190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).