About tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate
tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate (PubChem CID 139131542) has the molecular formula C96H79Cl2Fe2N11O15
and a molecular weight of 1809.35 g/mol. Its IUPAC name is tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate.
Molecular Properties
| Compound Name | tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate |
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| PubChem CID | 139131542 |
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| Molecular Formula | C96H79Cl2Fe2N11O15 |
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| Molecular Weight | 1809.35 g/mol |
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| Exact Mass | 1807.38 |
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| IUPAC Name | tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate |
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| SMILES | CC#N.CC#N.CC#N.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Fe+3].[Fe+3].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1 |
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| InChI | InChI=1S/2C30H26N4.2C15H10O3.3C2H3N.2ClHO4.2Fe.O/c2*1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;2*16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;3*1-2-3;2*2-1(3,4)5;;;/h2*1-20H,21-23H2;2*1-9,17H;3*1H3;2*(H,2,3,4,5);;;/q;;;;;;;;;2*+3;-2/p-4 |
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| InChIKey | RWSFLYYHBOHPGJ-UHFFFAOYSA-J |
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| XLogP | 9.84 |
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| TPSA | 474.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 126 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1809.35 |
| LogP ≤ 5 | 9.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate?
The IUPAC name of tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate (CID 139131542) is tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate.
What is the SMILES notation for tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate?
The canonical SMILES for tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate is CC#N.CC#N.CC#N.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Fe+3].[Fe+3].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate?
The InChIKey is RWSFLYYHBOHPGJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C30H26N4.2C15H10O3.3C2H3N.2ClHO4.2Fe.O/c2*1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;2*16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;3*1-2-3;2*2-1(3,4)5;;;/h2*1-20H,21-23H2;2*1-9,17H;3*1H3;2*(H,2,3,4,5);;;/q;;;;;;;;;2*+3;-2/p-4.
What are the key properties of tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate?
tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate has a molecular weight of 1809.35 g/mol, XLogP of 9.84, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);bis(iron(3+));bis(4-oxo-2-phenylchromen-3-olate);oxygen(2-);bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);diperchlorate is sourced from PubChem (CID 139131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).