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

C33H58BBrFeN6 — CID 66776969

IUPACiron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
SMILESBr.CC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.[Fe]
InChIInChI=1S/C33H57BN6.BrH.Fe/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18;;/h1-18H3,(H,35,36)(H,37,38)(H,39,40);1H;
InChIKeyMSSNKOWBZNJCKY-UHFFFAOYSA-N
MW685.43 g/mol
LogP6.73
Rot. Bonds3

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

iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide (PubChem CID 66776969) has the molecular formula C33H58BBrFeN6 and a molecular weight of 685.43 g/mol. Its IUPAC name is iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide.

Molecular Properties

Compound Nameiron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
PubChem CID66776969
Molecular FormulaC33H58BBrFeN6
Molecular Weight685.43 g/mol
Exact Mass684.33
IUPAC Nameiron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide
SMILESBr.CC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.[Fe]
InChIInChI=1S/C33H57BN6.BrH.Fe/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18;;/h1-18H3,(H,35,36)(H,37,38)(H,39,40);1H;
InChIKeyMSSNKOWBZNJCKY-UHFFFAOYSA-N
XLogP6.73
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.43
LogP ≤ 56.73
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-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide?
The IUPAC name of iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide (CID 66776969) is iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide.
What is the SMILES notation for iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide?
The canonical SMILES for iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide is Br.CC(C)(C)c1n[nH]c(C(C)(C)C)c1B(c1c(C(C)(C)C)n[nH]c1C(C)(C)C)c1c(C(C)(C)C)n[nH]c1C(C)(C)C.[Fe].
What is the InChIKey of iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide?
The InChIKey is MSSNKOWBZNJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57BN6.BrH.Fe/c1-28(2,3)22-19(23(36-35-22)29(4,5)6)34(20-24(30(7,8)9)37-38-25(20)31(10,11)12)21-26(32(13,14)15)39-40-27(21)33(16,17)18;;/h1-18H3,(H,35,36)(H,37,38)(H,39,40);1H;.
What are the key properties of iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide?
iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide has a molecular weight of 685.43 g/mol, XLogP of 6.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(3,5-ditert-butyl-1H-pyrazol-4-yl)borane;hydrobromide is sourced from PubChem (CID 66776969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).