bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate

C30H25Cl2FeN7O9 — CID 139168675

IUPACbis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
SMILESCC#N.CC#N.OC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H19N5O.2C2H3N.2ClHO4.Fe/c32-26(23-13-3-6-18-29-23,24-14-7-11-21(30-24)19-9-1-4-16-27-19)25-15-8-12-22(31-25)20-10-2-5-17-28-20;2*1-2-3;2*2-1(3,4)5;/h1-18,32H;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyMGKQGYAZALHMAH-UHFFFAOYSA-L
MW754.32 g/mol
LogP-4.17
Rot. Bonds5

About bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate

bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate (PubChem CID 139168675) has the molecular formula C30H25Cl2FeN7O9 and a molecular weight of 754.32 g/mol. Its IUPAC name is bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate.

Molecular Properties

Compound Namebis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
PubChem CID139168675
Molecular FormulaC30H25Cl2FeN7O9
Molecular Weight754.32 g/mol
Exact Mass753.04
IUPAC Namebis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
SMILESCC#N.CC#N.OC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H19N5O.2C2H3N.2ClHO4.Fe/c32-26(23-13-3-6-18-29-23,24-14-7-11-21(30-24)19-9-1-4-16-27-19)25-15-8-12-22(31-25)20-10-2-5-17-28-20;2*1-2-3;2*2-1(3,4)5;/h1-18,32H;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyMGKQGYAZALHMAH-UHFFFAOYSA-L
XLogP-4.17
TPSA316.74 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.32
LogP ≤ 5-4.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
The IUPAC name of bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate (CID 139168675) is bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate.
What is the SMILES notation for bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
The canonical SMILES for bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate is CC#N.CC#N.OC(c1ccccn1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
The InChIKey is MGKQGYAZALHMAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H19N5O.2C2H3N.2ClHO4.Fe/c32-26(23-13-3-6-18-29-23,24-14-7-11-21(30-24)19-9-1-4-16-27-19)25-15-8-12-22(31-25)20-10-2-5-17-28-20;2*1-2-3;2*2-1(3,4)5;/h1-18,32H;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2.
What are the key properties of bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate has a molecular weight of 754.32 g/mol, XLogP of -4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate is sourced from PubChem (CID 139168675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).