deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid

C34H51BFeN7O4- — CID 10417214

IUPACdeuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.[2H][B-](n1nc(C(C)C)cc1C(C)C)(n1nc(C(C)C)cc1C(C)C)n1nc(C(C)C)cc1C(C)C.[Fe]
InChIInChI=1S/C27H46BN6.C7H5NO4.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;9-7(10)5-1-3-6(4-2-5)8(11)12;/h13-21,28H,1-12H3;1-4H,(H,9,10);/q-1;;/i28D;;
InChIKeyKJEUIWDLRKZTRA-MLLMXDELSA-N
MW689.49 g/mol
LogP7.97
Rot. Bonds11

About deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid

deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid (PubChem CID 10417214) has the molecular formula C34H51BFeN7O4- and a molecular weight of 689.49 g/mol. Its IUPAC name is deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid.

Molecular Properties

Compound Namedeuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid
PubChem CID10417214
Molecular FormulaC34H51BFeN7O4-
Molecular Weight689.49 g/mol
Exact Mass689.35
IUPAC Namedeuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.[2H][B-](n1nc(C(C)C)cc1C(C)C)(n1nc(C(C)C)cc1C(C)C)n1nc(C(C)C)cc1C(C)C.[Fe]
InChIInChI=1S/C27H46BN6.C7H5NO4.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;9-7(10)5-1-3-6(4-2-5)8(11)12;/h13-21,28H,1-12H3;1-4H,(H,9,10);/q-1;;/i28D;;
InChIKeyKJEUIWDLRKZTRA-MLLMXDELSA-N
XLogP7.97
TPSA133.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.49
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid?
The IUPAC name of deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid (CID 10417214) is deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid.
What is the SMILES notation for deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid?
The canonical SMILES for deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1.[2H][B-](n1nc(C(C)C)cc1C(C)C)(n1nc(C(C)C)cc1C(C)C)n1nc(C(C)C)cc1C(C)C.[Fe].
What is the InChIKey of deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid?
The InChIKey is KJEUIWDLRKZTRA-MLLMXDELSA-N. The full InChI is InChI=1S/C27H46BN6.C7H5NO4.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;9-7(10)5-1-3-6(4-2-5)8(11)12;/h13-21,28H,1-12H3;1-4H,(H,9,10);/q-1;;/i28D;;.
What are the key properties of deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid?
deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid has a molecular weight of 689.49 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide;iron;4-nitrobenzoic acid is sourced from PubChem (CID 10417214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).