iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide

C21H34BBrFeN6 — CID 66777234

IUPACiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide
SMILESBr.CCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.[Fe]
InChIInChI=1S/C21H33BN6.BrH.Fe/c1-7-13-19(14(8-2)24-23-13)22(20-15(9-3)25-26-16(20)10-4)21-17(11-5)27-28-18(21)12-6;;/h7-12H2,1-6H3,(H,23,24)(H,25,26)(H,27,28);1H;
InChIKeyOLVAIDLFFXNQNR-UHFFFAOYSA-N
MW517.11 g/mol
LogP2.32
Rot. Bonds9

About iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide

iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide (PubChem CID 66777234) has the molecular formula C21H34BBrFeN6 and a molecular weight of 517.11 g/mol. Its IUPAC name is iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide.

Molecular Properties

Compound Nameiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide
PubChem CID66777234
Molecular FormulaC21H34BBrFeN6
Molecular Weight517.11 g/mol
Exact Mass516.15
IUPAC Nameiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide
SMILESBr.CCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.[Fe]
InChIInChI=1S/C21H33BN6.BrH.Fe/c1-7-13-19(14(8-2)24-23-13)22(20-15(9-3)25-26-16(20)10-4)21-17(11-5)27-28-18(21)12-6;;/h7-12H2,1-6H3,(H,23,24)(H,25,26)(H,27,28);1H;
InChIKeyOLVAIDLFFXNQNR-UHFFFAOYSA-N
XLogP2.32
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.11
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole
CID 53746689
tris(3,5-dimethyl-1H-pyrazol-4-yl)borane
CID 54267777
tris[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]borane
CID 54482166
Potassium hydrido-tris(3,5-dimethylpyrazolyl)borate
CID 88188218
tris(3,5-diethyl-1H-pyrazol-4-yl)borane
CID 57303650
iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrobromide
CID 66776538
iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrochloride
CID 66776697
tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane
CID 66776698
iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride
CID 66776704
iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
CID 66776969
iron;tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride
CID 66777177
tris(3,5-dimethyl-1H-pyrazol-4-yl)borane;hydrochloride
CID 68640641

Frequently Asked Questions

What is the IUPAC name of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide?
The IUPAC name of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide (CID 66777234) is iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide.
What is the SMILES notation for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide?
The canonical SMILES for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide is Br.CCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.[Fe].
What is the InChIKey of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide?
The InChIKey is OLVAIDLFFXNQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN6.BrH.Fe/c1-7-13-19(14(8-2)24-23-13)22(20-15(9-3)25-26-16(20)10-4)21-17(11-5)27-28-18(21)12-6;;/h7-12H2,1-6H3,(H,23,24)(H,25,26)(H,27,28);1H;.
What are the key properties of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide?
iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide has a molecular weight of 517.11 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrobromide is sourced from PubChem (CID 66777234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).