tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate

C40H32B2Cu3F8N12 — CID 139131031

IUPACtricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/4C10H8N3.2BF4.3Cu/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3,4)5;;;/h4*1-8H;;;;;/q6*-1;3*+2
InChIKeyIVTGMERWSXQWTL-UHFFFAOYSA-N
MW1045.03 g/mol
LogP13.85
Rot. Bonds8

About tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate

tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate (PubChem CID 139131031) has the molecular formula C40H32B2Cu3F8N12 and a molecular weight of 1045.03 g/mol. Its IUPAC name is tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate.

Molecular Properties

Compound Nametricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate
PubChem CID139131031
Molecular FormulaC40H32B2Cu3F8N12
Molecular Weight1045.03 g/mol
Exact Mass1043.08
IUPAC Nametricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/4C10H8N3.2BF4.3Cu/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3,4)5;;;/h4*1-8H;;;;;/q6*-1;3*+2
InChIKeyIVTGMERWSXQWTL-UHFFFAOYSA-N
XLogP13.85
TPSA159.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.03
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate?
The IUPAC name of tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate (CID 139131031) is tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate.
What is the SMILES notation for tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate?
The canonical SMILES for tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.
What is the InChIKey of tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate?
The InChIKey is IVTGMERWSXQWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8N3.2BF4.3Cu/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3,4)5;;;/h4*1-8H;;;;;/q6*-1;3*+2.
What are the key properties of tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate?
tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate has a molecular weight of 1045.03 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate is sourced from PubChem (CID 139131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).