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

C21H34BFeIN6 — CID 87146408

IUPACiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide
SMILESCCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.I.[Fe]
InChIInChI=1S/C21H33BN6.Fe.HI/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
InChIKeyMOFVWHBAESUJNU-UHFFFAOYSA-N
MW564.11 g/mol
LogP2.36
Rot. Bonds9

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

iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide (PubChem CID 87146408) has the molecular formula C21H34BFeIN6 and a molecular weight of 564.11 g/mol. Its IUPAC name is iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide.

Molecular Properties

Compound Nameiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide
PubChem CID87146408
Molecular FormulaC21H34BFeIN6
Molecular Weight564.11 g/mol
Exact Mass564.13
IUPAC Nameiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide
SMILESCCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.I.[Fe]
InChIInChI=1S/C21H33BN6.Fe.HI/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
InChIKeyMOFVWHBAESUJNU-UHFFFAOYSA-N
XLogP2.36
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.11
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide?
The IUPAC name of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide (CID 87146408) is iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide.
What is the SMILES notation for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide?
The canonical SMILES for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide is CCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.I.[Fe].
What is the InChIKey of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide?
The InChIKey is MOFVWHBAESUJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN6.Fe.HI/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;hydroiodide?
iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydroiodide has a molecular weight of 564.11 g/mol, XLogP of 2.36, 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;hydroiodide is sourced from PubChem (CID 87146408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).