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)

C46H41FeN5O3 — CID 139124013

IUPACiron(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)
SMILESC(\C1=N[C@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@H](c3ccccc3)CO2)c2ccccc12.C[C@H]([O-])c1ccccc1.[Fe+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C28H22N3O2.C8H9O.2C5H5N.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;1-7(9)8-5-3-2-4-6-8;2*1-2-4-6-5-3-1;/h1-16,25-26H,17-18H2;2-7H,1H3;2*1-5H;/q2*-1;;;+2/b23-15-,24-16-;;;;/t25-,26-;7-;;;/m00.../s1
InChIKeyJATKLAUHNOJAIP-LJQOWNGTSA-N
MW767.71 g/mol
LogP6.97
Rot. Bonds5

About 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)

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) (PubChem CID 139124013) has the molecular formula C46H41FeN5O3 and a molecular weight of 767.71 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nameiron(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)
PubChem CID139124013
Molecular FormulaC46H41FeN5O3
Molecular Weight767.71 g/mol
Exact Mass767.26
IUPAC Nameiron(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)
SMILESC(\C1=N[C@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@H](c3ccccc3)CO2)c2ccccc12.C[C@H]([O-])c1ccccc1.[Fe+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C28H22N3O2.C8H9O.2C5H5N.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;1-7(9)8-5-3-2-4-6-8;2*1-2-4-6-5-3-1;/h1-16,25-26H,17-18H2;2-7H,1H3;2*1-5H;/q2*-1;;;+2/b23-15-,24-16-;;;;/t25-,26-;7-;;;/m00.../s1
InChIKeyJATKLAUHNOJAIP-LJQOWNGTSA-N
XLogP6.97
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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
(7) Ti(OPy)2(DPE)2
CID 139128837
N-[(1S)-1-phenyl-2-[[4-[[(2S)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
CID 53481948
N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
CID 53481951
N-[(1R)-1-phenyl-2-[[4-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
CID 56597808
(4S)-2-pyridin-2-yl-4-[2-[2-[(4S)-2-pyridin-2-yl-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 57683671
2-(2,3-dihydrofuran-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;2-(3H-furan-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine;platinum(2+)
CID 58401652
5-(4-Ethylphenyl)-2-[[[5-(4-ethylphenyl)-2-pyridinyl]-(4-propylcyclohexyl)methoxy]-(4-propylcyclohexyl)methyl]pyridine
CID 67740617
2-benzhydryloxy-N,N-dimethylethanamine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
CID 69639566
5-Heptyl-2-[4-[[[4-(5-heptyl-2-pyridinyl)phenyl]-(4-hexylcyclohexyl)methoxy]-(4-hexylcyclohexyl)methyl]phenyl]pyridine
CID 70425965
5-Propyl-2-[4-[(4-propylcyclohexyl)-[(4-propylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]pyridine
CID 70425977
2-[4-[(4-Ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-propylpyridine
CID 70425981

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C(\C1=N[C@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@H](c3ccccc3)CO2)c2ccccc12.C[C@H]([O-])c1ccccc1.[Fe+2].c1ccncc1.c1ccncc1.
What is the InChIKey of 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)?
The InChIKey is JATKLAUHNOJAIP-LJQOWNGTSA-N. The full InChI is InChI=1S/C28H22N3O2.C8H9O.2C5H5N.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;1-7(9)8-5-3-2-4-6-8;2*1-2-4-6-5-3-1;/h1-16,25-26H,17-18H2;2-7H,1H3;2*1-5H;/q2*-1;;;+2/b23-15-,24-16-;;;;/t25-,26-;7-;;;/m00.../s1.
What are the key properties of 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)?
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) has a molecular weight of 767.71 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139124013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).