acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate

C32H21B2F12FeN7 — CID 139125239

IUPACacetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate
SMILESCC#N.F[B-](F)(F)F.F[B-](F)(F)F.Fc1cccc(-c2cccc(-c3cccc(F)n3)n2)n1.Fc1cccc(-c2cccc(-c3cccc(F)n3)n2)n1.[Fe+2]
InChIInChI=1S/2C15H9F2N3.C2H3N.2BF4.Fe/c2*16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13;1-2-3;2*2-1(3,4)5;/h2*1-9H;1H3;;;/q;;;2*-1;+2
InChIKeyMYVOHILZUNELFI-UHFFFAOYSA-N
MW809.01 g/mol
LogP10.09
Rot. Bonds4

About acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate

acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate (PubChem CID 139125239) has the molecular formula C32H21B2F12FeN7 and a molecular weight of 809.01 g/mol. Its IUPAC name is acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Nameacetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate
PubChem CID139125239
Molecular FormulaC32H21B2F12FeN7
Molecular Weight809.01 g/mol
Exact Mass809.12
IUPAC Nameacetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate
SMILESCC#N.F[B-](F)(F)F.F[B-](F)(F)F.Fc1cccc(-c2cccc(-c3cccc(F)n3)n2)n1.Fc1cccc(-c2cccc(-c3cccc(F)n3)n2)n1.[Fe+2]
InChIInChI=1S/2C15H9F2N3.C2H3N.2BF4.Fe/c2*16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13;1-2-3;2*2-1(3,4)5;/h2*1-9H;1H3;;;/q;;;2*-1;+2
InChIKeyMYVOHILZUNELFI-UHFFFAOYSA-N
XLogP10.09
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));tetrahexafluorophosphate
CID 139052663
(bztmpen)Ni
CID 139088351
CuTMPEN
CID 139088412
Bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate
CID 139122646
Bis(2,2':6',2''-terpyridine)cobalt(II) ditetrafluoroborate
CID 139162066
copper;acetonitrile;N-(dipyridin-2-ylmethyl)-1,1-dipyridin-2-ylmethanamine;ditetrafluoroborate
CID 139162758
Gallium;bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);trihexafluorophosphate
CID 139171092
Disilver;bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);dihexafluorophosphate
CID 139177537
Dicopper;tetrakis(2-methyl-6-(6-methyl-2-pyridinyl)pyridine);tetratetrafluoroborate
CID 139203153
Tris(1,10-phenanthroline)osmium (II) hexafluorophosphate
CID 165111671
Tris(iron(5+));tris(1,4,7-tris[(3-fluoro-2-pyridinyl)methyl]-1,4,7-triazonane);hexatetrafluoroborate
CID 168303966
[Co(terpy)2]
CID 168327459

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate?
The IUPAC name of acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate (CID 139125239) is acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate.
What is the SMILES notation for acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate?
The canonical SMILES for acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate is CC#N.F[B-](F)(F)F.F[B-](F)(F)F.Fc1cccc(-c2cccc(-c3cccc(F)n3)n2)n1.Fc1cccc(-c2cccc(-c3cccc(F)n3)n2)n1.[Fe+2].
What is the InChIKey of acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate?
The InChIKey is MYVOHILZUNELFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9F2N3.C2H3N.2BF4.Fe/c2*16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13;1-2-3;2*2-1(3,4)5;/h2*1-9H;1H3;;;/q;;;2*-1;+2.
What are the key properties of acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate?
acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate has a molecular weight of 809.01 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(2,6-bis(6-fluoro-2-pyridinyl)pyridine);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139125239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).