tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate

C68H56B4Br8F16Fe2N12O2 — CID 139125240

IUPACtetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate
SMILESBrc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2]
InChIInChI=1S/4C15H9Br2N3.2C4H10O.4BF4.2Fe/c4*16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13;2*1-3-5-4-2;4*2-1(3,4)5;;/h4*1-9H;2*3-4H2,1-2H3;;;;;;/q;;;;;;4*-1;2*+2
InChIKeyMGENXKNLMVLOCW-UHFFFAOYSA-N
MW2171.42 g/mol
LogP26.20
Rot. Bonds12

About tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate

tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate (PubChem CID 139125240) has the molecular formula C68H56B4Br8F16Fe2N12O2 and a molecular weight of 2171.42 g/mol. Its IUPAC name is tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate.

Molecular Properties

Compound Nametetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate
PubChem CID139125240
Molecular FormulaC68H56B4Br8F16Fe2N12O2
Molecular Weight2171.42 g/mol
Exact Mass2163.69
IUPAC Nametetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate
SMILESBrc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2]
InChIInChI=1S/4C15H9Br2N3.2C4H10O.4BF4.2Fe/c4*16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13;2*1-3-5-4-2;4*2-1(3,4)5;;/h4*1-9H;2*3-4H2,1-2H3;;;;;;/q;;;;;;4*-1;2*+2
InChIKeyMGENXKNLMVLOCW-UHFFFAOYSA-N
XLogP26.20
TPSA173.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002171.42
LogP ≤ 526.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

bis(6,6'-dibromo-2,2'-bipyridyl)copper(I) perchlorate
CID 139056347

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate?
The IUPAC name of tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate (CID 139125240) is tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate.
What is the SMILES notation for tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate?
The canonical SMILES for tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate is Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.Brc1cccc(-c2cccc(-c3cccc(Br)n3)n2)n1.CCOCC.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].
What is the InChIKey of tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate?
The InChIKey is MGENXKNLMVLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H9Br2N3.2C4H10O.4BF4.2Fe/c4*16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13;2*1-3-5-4-2;4*2-1(3,4)5;;/h4*1-9H;2*3-4H2,1-2H3;;;;;;/q;;;;;;4*-1;2*+2.
What are the key properties of tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate?
tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate has a molecular weight of 2171.42 g/mol, XLogP of 26.20, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-bis(6-bromo-2-pyridinyl)pyridine);ethoxyethane;bis(iron(2+));tetratetrafluoroborate is sourced from PubChem (CID 139125240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).