nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole

C25H25N3NiO4 — CID 139048023

IUPACnickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole
SMILESC(\C1=N[C@H](c2ccccc2)CO1)=C1/CC/C(=C/C2=N[C@H](c3ccccc3)CO2)[N-]1.CO[O-].[Ni+2]
InChIInChI=1S/C24H22N3O2.CH4O2.Ni/c1-3-7-17(8-4-1)21-15-28-23(26-21)13-19-11-12-20(25-19)14-24-27-22(16-29-24)18-9-5-2-6-10-18;1-3-2;/h1-10,13-14,21-22H,11-12,15-16H2;2H,1H3;/q-1;;+2/p-1/b19-13-,20-14-;;/t21-,22-;;/m0../s1
InChIKeyNFIFQIGSSQAAJS-MCBHZRKMSA-M
MW490.19 g/mol
LogP4.17
Rot. Bonds4

About nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole

nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 139048023) has the molecular formula C25H25N3NiO4 and a molecular weight of 490.19 g/mol. Its IUPAC name is nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Namenickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID139048023
Molecular FormulaC25H25N3NiO4
Molecular Weight490.19 g/mol
Exact Mass489.12
IUPAC Namenickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole
SMILESC(\C1=N[C@H](c2ccccc2)CO1)=C1/CC/C(=C/C2=N[C@H](c3ccccc3)CO2)[N-]1.CO[O-].[Ni+2]
InChIInChI=1S/C24H22N3O2.CH4O2.Ni/c1-3-7-17(8-4-1)21-15-28-23(26-21)13-19-11-12-20(25-19)14-24-27-22(16-29-24)18-9-5-2-6-10-18;1-3-2;/h1-10,13-14,21-22H,11-12,15-16H2;2H,1H3;/q-1;;+2/p-1/b19-13-,20-14-;;/t21-,22-;;/m0../s1
InChIKeyNFIFQIGSSQAAJS-MCBHZRKMSA-M
XLogP4.17
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.19
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole (CID 139048023) is nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole is C(\C1=N[C@H](c2ccccc2)CO1)=C1/CC/C(=C/C2=N[C@H](c3ccccc3)CO2)[N-]1.CO[O-].[Ni+2].
What is the InChIKey of nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is NFIFQIGSSQAAJS-MCBHZRKMSA-M. The full InChI is InChI=1S/C24H22N3O2.CH4O2.Ni/c1-3-7-17(8-4-1)21-15-28-23(26-21)13-19-11-12-20(25-19)14-24-27-22(16-29-24)18-9-5-2-6-10-18;1-3-2;/h1-10,13-14,21-22H,11-12,15-16H2;2H,1H3;/q-1;;+2/p-1/b19-13-,20-14-;;/t21-,22-;;/m0../s1.
What are the key properties of nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole?
nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 490.19 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);oxidooxymethane;(4R)-4-phenyl-2-[(Z)-[(5Z)-5-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]pyrrolidin-1-id-2-ylidene]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 139048023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).