C117H120Cl4Fe2N12O28 — CID 53491373
bis(iron(2+));N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate (PubChem CID 53491373) has the molecular formula C117H120Cl4Fe2N12O28 and a molecular weight of 2395.80 g/mol. Its IUPAC name is bis(iron(2+));N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate.
| Compound Name | bis(iron(2+));N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate |
|---|---|
| PubChem CID | 53491373 |
| Molecular Formula | C117H120Cl4Fe2N12O28 |
| Molecular Weight | 2395.80 g/mol |
| Exact Mass | 2392.58 |
| IUPAC Name | bis(iron(2+));N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate |
| SMILES | C#CCOC[C@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@@H](COCC#C)c3ccccc3)nc2)cn1)c1ccccc1.C#CCOC[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](COCC#C)c3ccccc3)c2)cn1)c1ccccc1.C#CCOC[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@H](COCC#C)c3ccccc3)c2)cn1)c1ccccc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-] |
| InChI | InChI=1S/3C39H40N4O4.4ClHO4.2Fe/c1-3-22-44-30-38(32-14-8-5-9-15-32)42-26-34-18-20-36(28-40-34)46-24-12-7-13-25-47-37-21-19-35(41-29-37)27-43-39(31-45-23-4-2)33-16-10-6-11-17-33;2*1-3-22-44-30-38(32-14-8-5-9-15-32)42-27-34-18-19-37(29-41-34)47-25-13-7-12-24-46-36-20-21-40-35(26-36)28-43-39(31-45-23-4-2)33-16-10-6-11-17-33;4*2-1(3,4)5;;/h3*1-2,5-6,8-11,14-21,26-29,38-39H,7,12-13,22-25,30-31H2;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b42-26+,43-27+;2*42-27+,43-28+;;;;;;/t38-,39-;38-,39+;38-,39-;;;;;;/m000....../s1 |
| InChIKey | KFPMIPTTWDJFAS-MUEQLSSQSA-J |
| XLogP | 1.15 |
| TPSA | 631.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 163 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2395.80 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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