iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate

C31H25B2F8FeN11O2 — CID 139142674

IUPACiron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate
SMILESC[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1
InChIInChI=1S/2C15H11N5.CH3NO2.2BF4.Fe/c2*1-2-6-13-12(5-1)11-17-20(13)15-8-3-7-14(18-15)19-10-4-9-16-19;1-2(3)4;2*2-1(3,4)5;/h2*1-11H;1H3;;;/q;;;2*-1;+2
InChIKeyQAVGEXCMLKHXDU-UHFFFAOYSA-N
MW813.07 g/mol
LogP7.70
Rot. Bonds4

About iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate

iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate (PubChem CID 139142674) has the molecular formula C31H25B2F8FeN11O2 and a molecular weight of 813.07 g/mol. Its IUPAC name is iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate.

Molecular Properties

Compound Nameiron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate
PubChem CID139142674
Molecular FormulaC31H25B2F8FeN11O2
Molecular Weight813.07 g/mol
Exact Mass813.16
IUPAC Nameiron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate
SMILESC[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1
InChIInChI=1S/2C15H11N5.CH3NO2.2BF4.Fe/c2*1-2-6-13-12(5-1)11-17-20(13)15-8-3-7-14(18-15)19-10-4-9-16-19;1-2(3)4;2*2-1(3,4)5;/h2*1-11H;1H3;;;/q;;;2*-1;+2
InChIKeyQAVGEXCMLKHXDU-UHFFFAOYSA-N
XLogP7.70
TPSA140.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.07
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate?
The IUPAC name of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate (CID 139142674) is iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate.
What is the SMILES notation for iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate?
The canonical SMILES for iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate is C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.
What is the InChIKey of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate?
The InChIKey is QAVGEXCMLKHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11N5.CH3NO2.2BF4.Fe/c2*1-2-6-13-12(5-1)11-17-20(13)15-8-3-7-14(18-15)19-10-4-9-16-19;1-2(3)4;2*2-1(3,4)5;/h2*1-11H;1H3;;;/q;;;2*-1;+2.
What are the key properties of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate?
iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate has a molecular weight of 813.07 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);ditetrafluoroborate is sourced from PubChem (CID 139142674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).