ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)

C86H78N6Ni2O12 — CID 139126672

IUPACethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)
SMILESCCO.CCO.NC(=O)c1ccc(Cn2cccn2)cc1.NC(=O)c1ccc(Cn2cccn2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].[Ni+2]
InChIInChI=1S/4C15H12O2.2C11H11N3O.2C2H6O.2Ni/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*12-11(15)10-4-2-9(3-5-10)8-14-7-1-6-13-14;2*1-2-3;;/h4*1-11,16H;2*1-7H,8H2,(H2,12,15);2*3H,2H2,1H3;;/q;;;;;;;;2*+2/p-4/b4*14-11-;;;;;;
InChIKeyGAZKVRHYXXLNAT-VTCYNKSBSA-J
MW1504.99 g/mol
LogP11.14
Rot. Bonds18

About ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)

ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide) (PubChem CID 139126672) has the molecular formula C86H78N6Ni2O12 and a molecular weight of 1504.99 g/mol. Its IUPAC name is ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide).

Molecular Properties

Compound Nameethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)
PubChem CID139126672
Molecular FormulaC86H78N6Ni2O12
Molecular Weight1504.99 g/mol
Exact Mass1502.44
IUPAC Nameethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)
SMILESCCO.CCO.NC(=O)c1ccc(Cn2cccn2)cc1.NC(=O)c1ccc(Cn2cccn2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].[Ni+2]
InChIInChI=1S/4C15H12O2.2C11H11N3O.2C2H6O.2Ni/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*12-11(15)10-4-2-9(3-5-10)8-14-7-1-6-13-14;2*1-2-3;;/h4*1-11,16H;2*1-7H,8H2,(H2,12,15);2*3H,2H2,1H3;;/q;;;;;;;;2*+2/p-4/b4*14-11-;;;;;;
InChIKeyGAZKVRHYXXLNAT-VTCYNKSBSA-J
XLogP11.14
TPSA322.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.99
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dichloroniobium;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;bis(propan-1-ol)
CID 50937194
CID 50937319
CID 50937319
N'-hydroxy-4-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24708552
[4-(pyrazol-1-ylmethyl)phenyl]methanol
CID 16640562
N-(2-hydroxy-1-phenylethyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 110001285
4-(pyrrol-1-ylmethyl)benzamide
CID 63371533
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
2-chloro-4-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]benzamide
CID 39170149
(Z)-2,3-diphenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 1231817
N-(1,1-diphenylpropan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46432019
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43791881
3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
CID 119220723

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)?
The IUPAC name of ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide) (CID 139126672) is ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide).
What is the SMILES notation for ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)?
The canonical SMILES for ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide) is CCO.CCO.NC(=O)c1ccc(Cn2cccn2)cc1.NC(=O)c1ccc(Cn2cccn2)cc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].[Ni+2].
What is the InChIKey of ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)?
The InChIKey is GAZKVRHYXXLNAT-VTCYNKSBSA-J. The full InChI is InChI=1S/4C15H12O2.2C11H11N3O.2C2H6O.2Ni/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*12-11(15)10-4-2-9(3-5-10)8-14-7-1-6-13-14;2*1-2-3;;/h4*1-11,16H;2*1-7H,8H2,(H2,12,15);2*3H,2H2,1H3;;/q;;;;;;;;2*+2/p-4/b4*14-11-;;;;;;.
What are the key properties of ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide)?
ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide) has a molecular weight of 1504.99 g/mol, XLogP of 11.14, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(nickel(2+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);bis(4-(pyrazol-1-ylmethyl)benzamide) is sourced from PubChem (CID 139126672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).