CID 174552080

C18H15B3 — CID 174552080

IUPAC—
SMILES[B][B][B]CC.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C2H5B3/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-4-5-3/h1-10H;2H2,1H3
InChIKeyJPPZXOPZNBPYIE-UHFFFAOYSA-N
MW263.75 g/mol
LogP4.42
Rot. Bonds2

About CID 174552080

CID 174552080 (PubChem CID 174552080) has the molecular formula C18H15B3 and a molecular weight of 263.75 g/mol.

Molecular Properties

Compound NameCID 174552080
PubChem CID174552080
Molecular FormulaC18H15B3
Molecular Weight263.75 g/mol
Exact Mass264.15
IUPAC Name—
SMILES[B][B][B]CC.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C2H5B3/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-4-5-3/h1-10H;2H2,1H3
InChIKeyJPPZXOPZNBPYIE-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 174552080 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 174552080?
The IUPAC name of CID 174552080 (CID 174552080) is not available.
What is the SMILES notation for CID 174552080?
The canonical SMILES for CID 174552080 is [B][B][B]CC.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of CID 174552080?
The InChIKey is JPPZXOPZNBPYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C2H5B3/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-4-5-3/h1-10H;2H2,1H3.
What are the key properties of CID 174552080?
CID 174552080 has a molecular weight of 263.75 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174552080 is sourced from PubChem (CID 174552080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).