CID 158344314

C19H20BN+ — CID 158344314

IUPAC—
SMILESC[B][n+]1cc2ccccc2c2c(/C=C/C(C)C)cccc21
InChIInChI=1S/C19H20BN/c1-14(2)11-12-15-8-6-10-18-19(15)17-9-5-4-7-16(17)13-21(18)20-3/h4-14H,1-3H3/q+1/b12-11+
InChIKeyQPLOAKXFYSONQB-VAWYXSNFSA-N
MW273.19 g/mol
LogP4.47
Rot. Bonds3

About CID 158344314

CID 158344314 (PubChem CID 158344314) has the molecular formula C19H20BN+ and a molecular weight of 273.19 g/mol.

Molecular Properties

Compound NameCID 158344314
PubChem CID158344314
Molecular FormulaC19H20BN+
Molecular Weight273.19 g/mol
Exact Mass273.17
IUPAC Name—
SMILESC[B][n+]1cc2ccccc2c2c(/C=C/C(C)C)cccc21
InChIInChI=1S/C19H20BN/c1-14(2)11-12-15-8-6-10-18-19(15)17-9-5-4-7-16(17)13-21(18)20-3/h4-14H,1-3H3/q+1/b12-11+
InChIKeyQPLOAKXFYSONQB-VAWYXSNFSA-N
XLogP4.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.47
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158344314?
The IUPAC name of CID 158344314 (CID 158344314) is not available.
What is the SMILES notation for CID 158344314?
The canonical SMILES for CID 158344314 is C[B][n+]1cc2ccccc2c2c(/C=C/C(C)C)cccc21.
What is the InChIKey of CID 158344314?
The InChIKey is QPLOAKXFYSONQB-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H20BN/c1-14(2)11-12-15-8-6-10-18-19(15)17-9-5-4-7-16(17)13-21(18)20-3/h4-14H,1-3H3/q+1/b12-11+.
What are the key properties of CID 158344314?
CID 158344314 has a molecular weight of 273.19 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158344314 is sourced from PubChem (CID 158344314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).