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

C21H34BClFeN6 — CID 66776704

IUPACiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride
SMILESCCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.Cl.[Fe]
InChIInChI=1S/C21H33BN6.ClH.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;
InChIKeyQDRJYERTVDJNDW-UHFFFAOYSA-N
MW472.66 g/mol
LogP2.17
Rot. Bonds9

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

iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride (PubChem CID 66776704) has the molecular formula C21H34BClFeN6 and a molecular weight of 472.66 g/mol. Its IUPAC name is iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride.

Molecular Properties

Compound Nameiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride
PubChem CID66776704
Molecular FormulaC21H34BClFeN6
Molecular Weight472.66 g/mol
Exact Mass472.20
IUPAC Nameiron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride
SMILESCCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.Cl.[Fe]
InChIInChI=1S/C21H33BN6.ClH.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;
InChIKeyQDRJYERTVDJNDW-UHFFFAOYSA-N
XLogP2.17
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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;hydrochloride?
The IUPAC name of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride (CID 66776704) is iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride.
What is the SMILES notation for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The canonical SMILES for iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride is CCc1n[nH]c(CC)c1B(c1c(CC)n[nH]c1CC)c1c(CC)n[nH]c1CC.Cl.[Fe].
What is the InChIKey of iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride?
The InChIKey is QDRJYERTVDJNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN6.ClH.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;hydrochloride?
iron;tris(3,5-diethyl-1H-pyrazol-4-yl)borane;hydrochloride has a molecular weight of 472.66 g/mol, XLogP of 2.17, 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;hydrochloride is sourced from PubChem (CID 66776704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).