CID 174060944

C18H11B6N — CID 174060944

IUPAC—
SMILES[B]C([B])([B])c1cc(-c2nccc3ccc(C)cc23)cc(C([B])([B])[B])c1
InChIInChI=1S/C18H11B6N/c1-10-2-3-11-4-5-25-16(15(11)6-10)12-7-13(17(19,20)21)9-14(8-12)18(22,23)24/h2-9H,1H3
InChIKeyLDGUXDVRYRJQCQ-UHFFFAOYSA-N
MW306.17 g/mol
LogP1.44
Rot. Bonds3

About CID 174060944

CID 174060944 (PubChem CID 174060944) has the molecular formula C18H11B6N and a molecular weight of 306.17 g/mol.

Molecular Properties

Compound NameCID 174060944
PubChem CID174060944
Molecular FormulaC18H11B6N
Molecular Weight306.17 g/mol
Exact Mass307.14
IUPAC Name—
SMILES[B]C([B])([B])c1cc(-c2nccc3ccc(C)cc23)cc(C([B])([B])[B])c1
InChIInChI=1S/C18H11B6N/c1-10-2-3-11-4-5-25-16(15(11)6-10)12-7-13(17(19,20)21)9-14(8-12)18(22,23)24/h2-9H,1H3
InChIKeyLDGUXDVRYRJQCQ-UHFFFAOYSA-N
XLogP1.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 174060944 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 CID 174060944?
The IUPAC name of CID 174060944 (CID 174060944) is not available.
What is the SMILES notation for CID 174060944?
The canonical SMILES for CID 174060944 is [B]C([B])([B])c1cc(-c2nccc3ccc(C)cc23)cc(C([B])([B])[B])c1.
What is the InChIKey of CID 174060944?
The InChIKey is LDGUXDVRYRJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11B6N/c1-10-2-3-11-4-5-25-16(15(11)6-10)12-7-13(17(19,20)21)9-14(8-12)18(22,23)24/h2-9H,1H3.
What are the key properties of CID 174060944?
CID 174060944 has a molecular weight of 306.17 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174060944 is sourced from PubChem (CID 174060944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).