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

C₉₆H₇₉Cl₂Fe₂N₁₁O₁₅ — CID 139131542

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
• PubChem CID: 139131542
• Molecular Formula: C₉₆H₇₉Cl₂Fe₂N₁₁O₁₅
• Molecular Weight: 1809.35 g/mol
• Exact Mass: 1807.38
• 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
• 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
• 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
• InChIKey: RWSFLYYHBOHPGJ-UHFFFAOYSA-J
• XLogP: 9.84
• TPSA: 474.71 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 139131542 — identifiers, structure, computed properties (public domain)

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