CID 158164242

C15H13BN3O2 — CID 158164242

IUPAC—
SMILESO[B]O.c1ccc(-c2ncnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11N3.BH2O2/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13;2-1-3/h1-11H;2-3H
InChIKeyPZNHFOCGUHTHRC-UHFFFAOYSA-N
MW278.10 g/mol
LogP1.71
Rot. Bonds2

About CID 158164242

CID 158164242 (PubChem CID 158164242) has the molecular formula C15H13BN3O2 and a molecular weight of 278.10 g/mol.

Molecular Properties

Compound NameCID 158164242
PubChem CID158164242
Molecular FormulaC15H13BN3O2
Molecular Weight278.10 g/mol
Exact Mass278.11
IUPAC Name—
SMILESO[B]O.c1ccc(-c2ncnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11N3.BH2O2/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13;2-1-3/h1-11H;2-3H
InChIKeyPZNHFOCGUHTHRC-UHFFFAOYSA-N
XLogP1.71
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2,4-diphenyl-1,3,5-triazine;ethane
CID 91591144
2-phenyl-4-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 134581962
2-(4-chlorophenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 151473661
2-phenyl-4-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 149165836
2,4-diphenyl-1,3,5-triazine;oxolane
CID 174946165
2-(3-methylphenyl)-4-phenyl-1,3,5-triazine
CID 134408534
2-phenyl-4-[4-(4-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 118583036
2-phenyl-4-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146569234
2-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 156903781
2-phenyl-4-(trichloromethyl)-1,3,5-triazine
CID 18985813
2-(4-fluoro-3-methylphenyl)-4-phenyl-1,3,5-triazine
CID 174842436
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336

Frequently Asked Questions

What is the IUPAC name of CID 158164242?
The IUPAC name of CID 158164242 (CID 158164242) is not available.
What is the SMILES notation for CID 158164242?
The canonical SMILES for CID 158164242 is O[B]O.c1ccc(-c2ncnc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 158164242?
The InChIKey is PZNHFOCGUHTHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3.BH2O2/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13;2-1-3/h1-11H;2-3H.
What are the key properties of CID 158164242?
CID 158164242 has a molecular weight of 278.10 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158164242 is sourced from PubChem (CID 158164242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).