CID 58036641

C17H14BN4 — CID 58036641

IUPAC—
SMILESCN1[B]N(c2ccc(-c3ccccn3)cn2)c2ccccc21
InChIInChI=1S/C17H14BN4/c1-21-15-7-2-3-8-16(15)22(18-21)17-10-9-13(12-20-17)14-6-4-5-11-19-14/h2-12H,1H3
InChIKeyAXBKIWJALFHIOP-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.27
Rot. Bonds2

About CID 58036641

CID 58036641 (PubChem CID 58036641) has the molecular formula C17H14BN4 and a molecular weight of 285.14 g/mol.

Molecular Properties

Compound NameCID 58036641
PubChem CID58036641
Molecular FormulaC17H14BN4
Molecular Weight285.14 g/mol
Exact Mass285.13
IUPAC Name—
SMILESCN1[B]N(c2ccc(-c3ccccn3)cn2)c2ccccc21
InChIInChI=1S/C17H14BN4/c1-21-15-7-2-3-8-16(15)22(18-21)17-10-9-13(12-20-17)14-6-4-5-11-19-14/h2-12H,1H3
InChIKeyAXBKIWJALFHIOP-UHFFFAOYSA-N
XLogP3.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.27
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 58036640
CID 58036640
CID 58036201
CID 58036201
2-pyridin-3-yl-5-[5-[5-(5-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 101019648
2-propan-2-yl-4,6-bis(5-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine
CID 126550801
1-methyl-5-pyridin-2-ylpyrimidine-2-thione
CID 59306210
15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
CID 130444683
2-(4-methylphenyl)pyridine;silver
CID 121395993
iridium;tris(2-[4-(4-methylphenyl)phenyl]pyridine)
CID 173084530
1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]
CID 58250124
2-pyridin-2-yl-5-(5-pyridin-3-yl-2-pyridinyl)pyridine
CID 100956208
CID 58036721
CID 58036721
2-pyridin-3-ylpyridine;dihydrochloride
CID 67024611

Frequently Asked Questions

What is the IUPAC name of CID 58036641?
The IUPAC name of CID 58036641 (CID 58036641) is not available.
What is the SMILES notation for CID 58036641?
The canonical SMILES for CID 58036641 is CN1[B]N(c2ccc(-c3ccccn3)cn2)c2ccccc21.
What is the InChIKey of CID 58036641?
The InChIKey is AXBKIWJALFHIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN4/c1-21-15-7-2-3-8-16(15)22(18-21)17-10-9-13(12-20-17)14-6-4-5-11-19-14/h2-12H,1H3.
What are the key properties of CID 58036641?
CID 58036641 has a molecular weight of 285.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036641 is sourced from PubChem (CID 58036641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).