(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)

C35H23F2N3NiO3 — CID 53475254

IUPAC(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)
SMILESO=C([O-])/C(=C\N=C(/c1ccccc1)c1ccccc1/N=C(\[O-])c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1.[Ni+2]
InChIInChI=1S/C35H25F2N3O3.Ni/c36-26-17-13-23(14-18-26)32(24-15-19-27(37)20-16-24)29(35(42)43)22-39-33(25-8-2-1-3-9-25)28-10-4-5-11-30(28)40-34(41)31-12-6-7-21-38-31;/h1-22,32H,(H,40,41)(H,42,43);/q;+2/p-2/b29-22-,39-33+;
InChIKeyBGJFZMDOMYXKCK-QWYUJRTJSA-L
MW630.28 g/mol
LogP5.10
Rot. Bonds9

About (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)

(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+) (PubChem CID 53475254) has the molecular formula C35H23F2N3NiO3 and a molecular weight of 630.28 g/mol. Its IUPAC name is (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+).

Molecular Properties

Compound Name(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)
PubChem CID53475254
Molecular FormulaC35H23F2N3NiO3
Molecular Weight630.28 g/mol
Exact Mass629.11
IUPAC Name(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)
SMILESO=C([O-])/C(=C\N=C(/c1ccccc1)c1ccccc1/N=C(\[O-])c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1.[Ni+2]
InChIInChI=1S/C35H25F2N3O3.Ni/c36-26-17-13-23(14-18-26)32(24-15-19-27(37)20-16-24)29(35(42)43)22-39-33(25-8-2-1-3-9-25)28-10-4-5-11-30(28)40-34(41)31-12-6-7-21-38-31;/h1-22,32H,(H,40,41)(H,42,43);/q;+2/p-2/b29-22-,39-33+;
InChIKeyBGJFZMDOMYXKCK-QWYUJRTJSA-L
XLogP5.10
TPSA100.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+) with MolForge

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Related Compounds

(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
CID 53475255
2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-2-ylethanone
CID 18354656
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284
(2R)-1-(4-fluorophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 129396295
2-fluoro-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4536302
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712
cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
CID 50910437
cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
CID 54608591
(Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
CID 53475075
2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid
CID 3470056
(N2Z,N6Z)-2-N,6-N-bis[phenyl(pyridin-2-yl)methylidene]pyridine-2,6-dicarbohydrazonate
CID 102083866
(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)?
The IUPAC name of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+) (CID 53475254) is (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+).
What is the SMILES notation for (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)?
The canonical SMILES for (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+) is O=C([O-])/C(=C\N=C(/c1ccccc1)c1ccccc1/N=C(\[O-])c1ccccn1)C(c1ccc(F)cc1)c1ccc(F)cc1.[Ni+2].
What is the InChIKey of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)?
The InChIKey is BGJFZMDOMYXKCK-QWYUJRTJSA-L. The full InChI is InChI=1S/C35H25F2N3O3.Ni/c36-26-17-13-23(14-18-26)32(24-15-19-27(37)20-16-24)29(35(42)43)22-39-33(25-8-2-1-3-9-25)28-10-4-5-11-30(28)40-34(41)31-12-6-7-21-38-31;/h1-22,32H,(H,40,41)(H,42,43);/q;+2/p-2/b29-22-,39-33+;.
What are the key properties of (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+)?
(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+) has a molecular weight of 630.28 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[bis(4-fluorophenyl)methyl]-3-[[[2-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]-phenylmethylidene]amino]prop-2-enoate;nickel(2+) is sourced from PubChem (CID 53475254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).