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

C40H32B2F8FeN12O4 — CID 139142673

IUPACbis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate
SMILESC[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cc3ccccc3n2)nc(-n2cc3ccccc3n2)c1.c1cc(-n2cc3ccccc3n2)nc(-n2cc3ccccc3n2)c1
InChIInChI=1S/2C19H13N5.2CH3NO2.2BF4.Fe/c2*1-3-8-16-14(6-1)12-23(21-16)18-10-5-11-19(20-18)24-13-15-7-2-4-9-17(15)22-24;2*1-2(3)4;2*2-1(3,4)5;/h2*1-13H;2*1H3;;;/q;;;;2*-1;+2
InChIKeyASXSUFJWRKWBMQ-UHFFFAOYSA-N
MW974.23 g/mol
LogP9.90
Rot. Bonds4

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

bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate (PubChem CID 139142673) has the molecular formula C40H32B2F8FeN12O4 and a molecular weight of 974.23 g/mol. Its IUPAC name is bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate.

Molecular Properties

Compound Namebis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate
PubChem CID139142673
Molecular FormulaC40H32B2F8FeN12O4
Molecular Weight974.23 g/mol
Exact Mass974.21
IUPAC Namebis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate
SMILESC[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cc3ccccc3n2)nc(-n2cc3ccccc3n2)c1.c1cc(-n2cc3ccccc3n2)nc(-n2cc3ccccc3n2)c1
InChIInChI=1S/2C19H13N5.2CH3NO2.2BF4.Fe/c2*1-3-8-16-14(6-1)12-23(21-16)18-10-5-11-19(20-18)24-13-15-7-2-4-9-17(15)22-24;2*1-2(3)4;2*2-1(3,4)5;/h2*1-13H;2*1H3;;;/q;;;;2*-1;+2
InChIKeyASXSUFJWRKWBMQ-UHFFFAOYSA-N
XLogP9.90
TPSA183.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.23
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate?
The IUPAC name of bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate (CID 139142673) is bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate.
What is the SMILES notation for bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate?
The canonical SMILES for bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate is C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].c1cc(-n2cc3ccccc3n2)nc(-n2cc3ccccc3n2)c1.c1cc(-n2cc3ccccc3n2)nc(-n2cc3ccccc3n2)c1.
What is the InChIKey of bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate?
The InChIKey is ASXSUFJWRKWBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H13N5.2CH3NO2.2BF4.Fe/c2*1-3-8-16-14(6-1)12-23(21-16)18-10-5-11-19(20-18)24-13-15-7-2-4-9-17(15)22-24;2*1-2(3)4;2*2-1(3,4)5;/h2*1-13H;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate?
bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate has a molecular weight of 974.23 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(6-indazol-2-yl-2-pyridinyl)indazole);iron(2+);nitromethane;ditetrafluoroborate is sourced from PubChem (CID 139142673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).