iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

C51H43BFeN6O2 — CID 139143542

IUPACiron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESO=C1CCCC[C@H]1[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C6H9O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;7-5-3-1-2-4-6(5)8;/h1-33,46H;5H,1-4H2;/q2*-1;+2/t;5-;/m.1./s1
InChIKeyXFSNZXNZNISYQB-UTYJZAQGSA-N
MW838.60 g/mol
LogP9.80
Rot. Bonds9

About iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139143542) has the molecular formula C51H43BFeN6O2 and a molecular weight of 838.60 g/mol. Its IUPAC name is iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nameiron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139143542
Molecular FormulaC51H43BFeN6O2
Molecular Weight838.60 g/mol
Exact Mass838.29
IUPAC Nameiron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESO=C1CCCC[C@H]1[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C6H9O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;7-5-3-1-2-4-6(5)8;/h1-33,46H;5H,1-4H2;/q2*-1;+2/t;5-;/m.1./s1
InChIKeyXFSNZXNZNISYQB-UTYJZAQGSA-N
XLogP9.80
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.60
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139143542) is iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is O=C1CCCC[C@H]1[O-].[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is XFSNZXNZNISYQB-UTYJZAQGSA-N. The full InChI is InChI=1S/C45H34BN6.C6H9O2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;7-5-3-1-2-4-6(5)8;/h1-33,46H;5H,1-4H2;/q2*-1;+2/t;5-;/m.1./s1.
What are the key properties of iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 838.60 g/mol, XLogP of 9.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);(1R)-2-oxocyclohexan-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139143542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).