CID 58036721

C13H12BN4 — CID 58036721

IUPAC—
SMILESCN1[B]N(c2cc(-c3ccccn3)ccn2)C=C1
InChIInChI=1S/C13H12BN4/c1-17-8-9-18(14-17)13-10-11(5-7-16-13)12-4-2-3-6-15-12/h2-10H,1H3
InChIKeyDSIKTOSZHLILJO-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.90
Rot. Bonds2

About CID 58036721

CID 58036721 (PubChem CID 58036721) has the molecular formula C13H12BN4 and a molecular weight of 235.08 g/mol.

Molecular Properties

Compound NameCID 58036721
PubChem CID58036721
Molecular FormulaC13H12BN4
Molecular Weight235.08 g/mol
Exact Mass235.12
IUPAC Name—
SMILESCN1[B]N(c2cc(-c3ccccn3)ccn2)C=C1
InChIInChI=1S/C13H12BN4/c1-17-8-9-18(14-17)13-10-11(5-7-16-13)12-4-2-3-6-15-12/h2-10H,1H3
InChIKeyDSIKTOSZHLILJO-UHFFFAOYSA-N
XLogP1.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 58036374
CID 58036374
4-(3-pyridin-2-ylphenyl)-2-[4-(3-pyridin-2-ylphenyl)-2-pyridinyl]pyridine
CID 130326866
4-methyl-2-pyridin-2-ylpyridine
CID 11019291
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
2-pyridin-2-yl-4-[4-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]pyridine
CID 10389614
N-(4-pyridin-2-yl-2-pyridinyl)acetamide
CID 22601790
2-azabicyclo[3.1.0]hexa-1,3,5-triene;methanol
CID 146306786
pyrrolo[3,2-b]azepine
CID 66934182
2-pyridin-4-ylpyridine;dihydrochloride
CID 173206035
4-methyl-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59651145
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
2-[3-[3-(3,5-dipyridin-2-ylphenyl)-5-methylphenyl]-5-pyridin-2-ylphenyl]pyridine
CID 58556429

Frequently Asked Questions

What is the IUPAC name of CID 58036721?
The IUPAC name of CID 58036721 (CID 58036721) is not available.
What is the SMILES notation for CID 58036721?
The canonical SMILES for CID 58036721 is CN1[B]N(c2cc(-c3ccccn3)ccn2)C=C1.
What is the InChIKey of CID 58036721?
The InChIKey is DSIKTOSZHLILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN4/c1-17-8-9-18(14-17)13-10-11(5-7-16-13)12-4-2-3-6-15-12/h2-10H,1H3.
What are the key properties of CID 58036721?
CID 58036721 has a molecular weight of 235.08 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036721 is sourced from PubChem (CID 58036721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).