zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)

C28H20F6N4O2Zn — CID 139165158

IUPACzinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)
SMILESCC(/C=C(\[O-])C(F)(F)F)=N\c1cccc2cccnc12.CC(/C=C(\[O-])C(F)(F)F)=Nc1cccc2cccnc12.[Zn+2]
InChIInChI=1S/2C14H11F3N2O.Zn/c2*1-9(8-12(20)14(15,16)17)19-11-6-2-4-10-5-3-7-18-13(10)11;/h2*2-8,20H,1H3;/q;;+2/p-2/b12-8-,19-9?;12-8-,19-9+;
InChIKeyDJJHWXWOGXVVQB-NKRQUMFISA-L
MW623.87 g/mol
LogP6.26
Rot. Bonds4

About zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)

zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate) (PubChem CID 139165158) has the molecular formula C28H20F6N4O2Zn and a molecular weight of 623.87 g/mol. Its IUPAC name is zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate).

Molecular Properties

Compound Namezinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)
PubChem CID139165158
Molecular FormulaC28H20F6N4O2Zn
Molecular Weight623.87 g/mol
Exact Mass622.08
IUPAC Namezinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)
SMILESCC(/C=C(\[O-])C(F)(F)F)=N\c1cccc2cccnc12.CC(/C=C(\[O-])C(F)(F)F)=Nc1cccc2cccnc12.[Zn+2]
InChIInChI=1S/2C14H11F3N2O.Zn/c2*1-9(8-12(20)14(15,16)17)19-11-6-2-4-10-5-3-7-18-13(10)11;/h2*2-8,20H,1H3;/q;;+2/p-2/b12-8-,19-9?;12-8-,19-9+;
InChIKeyDJJHWXWOGXVVQB-NKRQUMFISA-L
XLogP6.26
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-9-[4-(1-methylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
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1-Methyl-9-[5-(1-methylpyrido[3,4-b]indol-9-yl)pentyl]pyrido[3,4-b]indole
CID 71539281
1-Methyl-9-[6-(1-methylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539282
Fnifpetvaysmhi-uhfffaoysa-
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Tricarbonyl(1,10-phenanthroline)rhenium(1+)
CID 446592
Dibromo-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane;1,10-phenanthroline
CID 5200160
Molybdenum,10-phenanthroline-N(1),N(10))-, (OC-6-22)-
CID 24195312
Carbon monoxide;4,7-dimethyl-1,10-phenanthroline;rhenium
CID 16741203
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
2-Methyl-9-[5-(2-methyl-beta-carboline-9-yl)pentyl]-beta-carboline-2-ium diiodide
CID 46223337
Bis(copper(1+));bis(1,10-phenanthroline);bis(trifluoromethaneselenolate)
CID 139041802

Frequently Asked Questions

What is the IUPAC name of zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)?
The IUPAC name of zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate) (CID 139165158) is zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate).
What is the SMILES notation for zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)?
The canonical SMILES for zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate) is CC(/C=C(\[O-])C(F)(F)F)=N\c1cccc2cccnc12.CC(/C=C(\[O-])C(F)(F)F)=Nc1cccc2cccnc12.[Zn+2].
What is the InChIKey of zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)?
The InChIKey is DJJHWXWOGXVVQB-NKRQUMFISA-L. The full InChI is InChI=1S/2C14H11F3N2O.Zn/c2*1-9(8-12(20)14(15,16)17)19-11-6-2-4-10-5-3-7-18-13(10)11;/h2*2-8,20H,1H3;/q;;+2/p-2/b12-8-,19-9?;12-8-,19-9+;.
What are the key properties of zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)?
zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate) has a molecular weight of 623.87 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate) is sourced from PubChem (CID 139165158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).