cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)

C100H84B4Fe4N24 — CID 139180304

IUPACcyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)
SMILES[BH3-]C#N.[BH3-]C#N.[BH3-]C#N.[BH3-]C#N.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/4C13H9N4.4C11H9N.4CH3BN.4Fe/c4*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;4*1-2-4-10(5-3-1)11-6-8-12-9-7-11;4*2-1-3;;;;/h4*1-9H;4*1-9H;4*2H3;;;;/q4*-1;;;;;4*-1;4*+2
InChIKeyNLTGHSKZMRQNEO-UHFFFAOYSA-N
MW1888.57 g/mol
LogP14.97
Rot. Bonds12

About cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)

cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) (PubChem CID 139180304) has the molecular formula C100H84B4Fe4N24 and a molecular weight of 1888.57 g/mol. Its IUPAC name is cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine).

Molecular Properties

Compound Namecyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)
PubChem CID139180304
Molecular FormulaC100H84B4Fe4N24
Molecular Weight1888.57 g/mol
Exact Mass1888.51
IUPAC Namecyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)
SMILES[BH3-]C#N.[BH3-]C#N.[BH3-]C#N.[BH3-]C#N.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/4C13H9N4.4C11H9N.4CH3BN.4Fe/c4*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;4*1-2-4-10(5-3-1)11-6-8-12-9-7-11;4*2-1-3;;;;/h4*1-9H;4*1-9H;4*2H3;;;;/q4*-1;;;;;4*-1;4*+2
InChIKeyNLTGHSKZMRQNEO-UHFFFAOYSA-N
XLogP14.97
TPSA357.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.57
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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CID 11251912
acetonitrile;bis(2,6-dipyridin-2-ylpyridine);ethoxyethane;propan-2-one;pyridine;2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine;bis(ruthenium(2+));trihexafluorophosphate
CID 139136940
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2-(5-methylpyrazol-2-id-3-yl)pyridine;platinum;bis(yttrium)
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2-pyridin-4-ylpyridine;dihydrochloride
CID 173206035
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CID 126746872
3,5-diphenylpyrazol-1-ide;bis(2,6-dipyridin-2-ylpyridine);palladium;palladium(2+);tetranitrate
CID 139072070
2-(4-pyridin-2-ylphenyl)-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine
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Frequently Asked Questions

What is the IUPAC name of cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
The IUPAC name of cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) (CID 139180304) is cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine).
What is the SMILES notation for cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
The canonical SMILES for cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) is [BH3-]C#N.[BH3-]C#N.[BH3-]C#N.[BH3-]C#N.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2cc(-c3ccccn3)[n-]n2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.
What is the InChIKey of cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
The InChIKey is NLTGHSKZMRQNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H9N4.4C11H9N.4CH3BN.4Fe/c4*1-3-7-14-10(5-1)12-9-13(17-16-12)11-6-2-4-8-15-11;4*1-2-4-10(5-3-1)11-6-8-12-9-7-11;4*2-1-3;;;;/h4*1-9H;4*1-9H;4*2H3;;;;/q4*-1;;;;;4*-1;4*+2.
What are the key properties of cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine)?
cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) has a molecular weight of 1888.57 g/mol, XLogP of 14.97, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoboranuide;tetrakis(iron(2+));tetrakis(4-phenylpyridine);tetrakis(2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine) is sourced from PubChem (CID 139180304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).