iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate

C35H30FeN4O4 — CID 139121971

IUPACiron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate
SMILESC(\C1=N[C@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@H](c3ccccc3)CO2)c2ccccc12.CC(=O)[O-].[Fe+2].c1ccncc1
InChIInChI=1S/C28H22N3O2.C5H5N.C2H4O2.Fe/c1-3-9-19(10-4-1)25-17-32-27(30-25)15-23-21-13-7-8-14-22(21)24(29-23)16-28-31-26(18-33-28)20-11-5-2-6-12-20;1-2-4-6-5-3-1;1-2(3)4;/h1-16,25-26H,17-18H2;1-5H;1H3,(H,3,4);/q-1;;;+2/p-1/b23-15-,24-16-;;;/t25-,26-;;;/m0.../s1
InChIKeyYOLYALASUKPMME-BKQFMPCQSA-M
MW626.49 g/mol
LogP3.53
Rot. Bonds4

About iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate

iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate (PubChem CID 139121971) has the molecular formula C35H30FeN4O4 and a molecular weight of 626.49 g/mol. Its IUPAC name is iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate.

Molecular Properties

Compound Nameiron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate
PubChem CID139121971
Molecular FormulaC35H30FeN4O4
Molecular Weight626.49 g/mol
Exact Mass626.16
IUPAC Nameiron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate
SMILESC(\C1=N[C@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@H](c3ccccc3)CO2)c2ccccc12.CC(=O)[O-].[Fe+2].c1ccncc1
InChIInChI=1S/C28H22N3O2.C5H5N.C2H4O2.Fe/c1-3-9-19(10-4-1)25-17-32-27(30-25)15-23-21-13-7-8-14-22(21)24(29-23)16-28-31-26(18-33-28)20-11-5-2-6-12-20;1-2-4-6-5-3-1;1-2(3)4;/h1-16,25-26H,17-18H2;1-5H;1H3,(H,3,4);/q-1;;;+2/p-1/b23-15-,24-16-;;;/t25-,26-;;;/m0.../s1
InChIKeyYOLYALASUKPMME-BKQFMPCQSA-M
XLogP3.53
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iron(2+);(1S)-1-phenylethanolate;(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;bis(pyridine)
CID 139124013
2-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[methyl-[(1-methylpyridin-1-ium-3-yl)methoxycarbonyl]amino]inden-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 158536931

Frequently Asked Questions

What is the IUPAC name of iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate?
The IUPAC name of iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate (CID 139121971) is iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate.
What is the SMILES notation for iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate?
The canonical SMILES for iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate is C(\C1=N[C@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@H](c3ccccc3)CO2)c2ccccc12.CC(=O)[O-].[Fe+2].c1ccncc1.
What is the InChIKey of iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate?
The InChIKey is YOLYALASUKPMME-BKQFMPCQSA-M. The full InChI is InChI=1S/C28H22N3O2.C5H5N.C2H4O2.Fe/c1-3-9-19(10-4-1)25-17-32-27(30-25)15-23-21-13-7-8-14-22(21)24(29-23)16-28-31-26(18-33-28)20-11-5-2-6-12-20;1-2-4-6-5-3-1;1-2(3)4;/h1-16,25-26H,17-18H2;1-5H;1H3,(H,3,4);/q-1;;;+2/p-1/b23-15-,24-16-;;;/t25-,26-;;;/m0.../s1.
What are the key properties of iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate?
iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate has a molecular weight of 626.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);(4R)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;pyridine;acetate is sourced from PubChem (CID 139121971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).