iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate

C36H26B2F8FeN6O2 — CID 139170591

IUPACiron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate
SMILESCOc1cccc(-c2ccc3ccc4cccnc4c3n2)n1.COc1cccc(-c2ccc3ccc4cccnc4c3n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/2C18H13N3O.2BF4.Fe/c2*1-22-16-6-2-5-14(20-16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)21-15;2*2-1(3,4)5;/h2*2-11H,1H3;;;/q;;2*-1;+2
InChIKeyXXHSLOJAIOGYBU-UHFFFAOYSA-N
MW804.10 g/mol
LogP10.30
Rot. Bonds4

About iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate

iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate (PubChem CID 139170591) has the molecular formula C36H26B2F8FeN6O2 and a molecular weight of 804.10 g/mol. Its IUPAC name is iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate.

Molecular Properties

Compound Nameiron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate
PubChem CID139170591
Molecular FormulaC36H26B2F8FeN6O2
Molecular Weight804.10 g/mol
Exact Mass804.15
IUPAC Nameiron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate
SMILESCOc1cccc(-c2ccc3ccc4cccnc4c3n2)n1.COc1cccc(-c2ccc3ccc4cccnc4c3n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/2C18H13N3O.2BF4.Fe/c2*1-22-16-6-2-5-14(20-16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)21-15;2*2-1(3,4)5;/h2*2-11H,1H3;;;/q;;2*-1;+2
InChIKeyXXHSLOJAIOGYBU-UHFFFAOYSA-N
XLogP10.30
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.10
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate?
The IUPAC name of iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate (CID 139170591) is iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate.
What is the SMILES notation for iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate?
The canonical SMILES for iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate is COc1cccc(-c2ccc3ccc4cccnc4c3n2)n1.COc1cccc(-c2ccc3ccc4cccnc4c3n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate?
The InChIKey is XXHSLOJAIOGYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N3O.2BF4.Fe/c2*1-22-16-6-2-5-14(20-16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)21-15;2*2-1(3,4)5;/h2*2-11H,1H3;;;/q;;2*-1;+2.
What are the key properties of iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate?
iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate has a molecular weight of 804.10 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(2-(6-methoxy-2-pyridinyl)-1,10-phenanthroline);ditetrafluoroborate is sourced from PubChem (CID 139170591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).