tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide

C31H32BN3O — CID 13481248

IUPACtetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide
SMILESCN(C)C(=O)n1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C7H12N3O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-8(2)7(11)10-5-4-9(3)6-10/h1-20H;4-6H,1-3H3/q-1;+1
InChIKeyQIQPZJAXNMPWLG-UHFFFAOYSA-N
MW473.43 g/mol
LogP2.91
Rot. Bonds4

About tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide

tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide (PubChem CID 13481248) has the molecular formula C31H32BN3O and a molecular weight of 473.43 g/mol. Its IUPAC name is tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide.

Molecular Properties

Compound Nametetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide
PubChem CID13481248
Molecular FormulaC31H32BN3O
Molecular Weight473.43 g/mol
Exact Mass473.26
IUPAC Nametetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide
SMILESCN(C)C(=O)n1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C7H12N3O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-8(2)7(11)10-5-4-9(3)6-10/h1-20H;4-6H,1-3H3/q-1;+1
InChIKeyQIQPZJAXNMPWLG-UHFFFAOYSA-N
XLogP2.91
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide 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 tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide?
The IUPAC name of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide (CID 13481248) is tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide.
What is the SMILES notation for tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide?
The canonical SMILES for tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide is CN(C)C(=O)n1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide?
The InChIKey is QIQPZJAXNMPWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C7H12N3O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-8(2)7(11)10-5-4-9(3)6-10/h1-20H;4-6H,1-3H3/q-1;+1.
What are the key properties of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide?
tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-carboxamide is sourced from PubChem (CID 13481248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).