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

C117H120Cl4Fe2N12O28 — CID 53491373

IUPACbis(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
SMILESC#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-]
InChIInChI=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
InChIKeyKFPMIPTTWDJFAS-MUEQLSSQSA-J
MW2395.80 g/mol
LogP1.15
Rot. Bonds60

About 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

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.

Molecular Properties

Compound Namebis(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 CID53491373
Molecular FormulaC117H120Cl4Fe2N12O28
Molecular Weight2395.80 g/mol
Exact Mass2392.58
IUPAC Namebis(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
SMILESC#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-]
InChIInChI=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
InChIKeyKFPMIPTTWDJFAS-MUEQLSSQSA-J
XLogP1.15
TPSA631.22 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds60
Heavy Atoms163
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002395.80
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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'}

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 53491373) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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-].
What is the InChIKey of 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?
The InChIKey is KFPMIPTTWDJFAS-MUEQLSSQSA-J. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 2395.80 g/mol, XLogP of 1.15, 60 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53491373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).