CID 123226858

C18H14BN — CID 123226858

IUPAC—
SMILES[B]C1=CC=C2C(C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C18H14BN/c19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-11,16H,12H2
InChIKeyJEAJKVHNZGEVNW-UHFFFAOYSA-N
MW255.13 g/mol
LogP4.26
Rot. Bonds1

About CID 123226858

CID 123226858 (PubChem CID 123226858) has the molecular formula C18H14BN and a molecular weight of 255.13 g/mol.

Molecular Properties

Compound NameCID 123226858
PubChem CID123226858
Molecular FormulaC18H14BN
Molecular Weight255.13 g/mol
Exact Mass255.12
IUPAC Name—
SMILES[B]C1=CC=C2C(C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C18H14BN/c19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-11,16H,12H2
InChIKeyJEAJKVHNZGEVNW-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123226858?
The IUPAC name of CID 123226858 (CID 123226858) is not available.
What is the SMILES notation for CID 123226858?
The canonical SMILES for CID 123226858 is [B]C1=CC=C2C(C1)c1ccccc1N2c1ccccc1.
What is the InChIKey of CID 123226858?
The InChIKey is JEAJKVHNZGEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BN/c19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-11,16H,12H2.
What are the key properties of CID 123226858?
CID 123226858 has a molecular weight of 255.13 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123226858 is sourced from PubChem (CID 123226858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).