sodium tetrakis(3-acetamidophenyl)boranuide

C32H32BN4NaO4 — CID 139966900

IUPACsodium tetrakis(3-acetamidophenyl)boranuide
SMILESCC(=O)Nc1cccc([B-](c2cccc(NC(C)=O)c2)(c2cccc(NC(C)=O)c2)c2cccc(NC(C)=O)c2)c1.[Na+]
InChIInChI=1S/C32H32BN4O4.Na/c1-21(38)34-29-13-5-9-25(17-29)33(26-10-6-14-30(18-26)35-22(2)39,27-11-7-15-31(19-27)36-23(3)40)28-12-8-16-32(20-28)37-24(4)41;/h5-20H,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41);/q-1;+1
InChIKeyRPOIRJBBSHVNCE-UHFFFAOYSA-N
MW570.43 g/mol
LogP-0.10
Rot. Bonds8

About sodium tetrakis(3-acetamidophenyl)boranuide

sodium tetrakis(3-acetamidophenyl)boranuide (PubChem CID 139966900) has the molecular formula C32H32BN4NaO4 and a molecular weight of 570.43 g/mol. Its IUPAC name is sodium tetrakis(3-acetamidophenyl)boranuide.

Molecular Properties

Compound Namesodium tetrakis(3-acetamidophenyl)boranuide
PubChem CID139966900
Molecular FormulaC32H32BN4NaO4
Molecular Weight570.43 g/mol
Exact Mass570.24
IUPAC Namesodium tetrakis(3-acetamidophenyl)boranuide
SMILESCC(=O)Nc1cccc([B-](c2cccc(NC(C)=O)c2)(c2cccc(NC(C)=O)c2)c2cccc(NC(C)=O)c2)c1.[Na+]
InChIInChI=1S/C32H32BN4O4.Na/c1-21(38)34-29-13-5-9-25(17-29)33(26-10-6-14-30(18-26)35-22(2)39,27-11-7-15-31(19-27)36-23(3)40)28-12-8-16-32(20-28)37-24(4)41;/h5-20H,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41);/q-1;+1
InChIKeyRPOIRJBBSHVNCE-UHFFFAOYSA-N
XLogP-0.10
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium tetrakis(3-acetamidophenyl)boranuide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-methylphenyl)acetamide
CID 10843
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
N-(3-acetamidophenyl)-2-aminopropanamide
CID 24711020
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
N-[3-(hydrazinecarbonylamino)phenyl]acetamide
CID 82283644
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
N-[3-(sulfanylmethyl)phenyl]acetamide
CID 17308
N-(3-acetamidophenyl)-2,6-dihydroxybenzamide
CID 103748896
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
acetic acid;N-[3-(propan-2-ylamino)phenyl]acetamide
CID 174839462

Frequently Asked Questions

What is the IUPAC name of sodium tetrakis(3-acetamidophenyl)boranuide?
The IUPAC name of sodium tetrakis(3-acetamidophenyl)boranuide (CID 139966900) is sodium tetrakis(3-acetamidophenyl)boranuide.
What is the SMILES notation for sodium tetrakis(3-acetamidophenyl)boranuide?
The canonical SMILES for sodium tetrakis(3-acetamidophenyl)boranuide is CC(=O)Nc1cccc([B-](c2cccc(NC(C)=O)c2)(c2cccc(NC(C)=O)c2)c2cccc(NC(C)=O)c2)c1.[Na+].
What is the InChIKey of sodium tetrakis(3-acetamidophenyl)boranuide?
The InChIKey is RPOIRJBBSHVNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BN4O4.Na/c1-21(38)34-29-13-5-9-25(17-29)33(26-10-6-14-30(18-26)35-22(2)39,27-11-7-15-31(19-27)36-23(3)40)28-12-8-16-32(20-28)37-24(4)41;/h5-20H,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41);/q-1;+1.
What are the key properties of sodium tetrakis(3-acetamidophenyl)boranuide?
sodium tetrakis(3-acetamidophenyl)boranuide has a molecular weight of 570.43 g/mol, XLogP of -0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetrakis(3-acetamidophenyl)boranuide is sourced from PubChem (CID 139966900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).