CID 90841362

C18H14BN4 — CID 90841362

IUPAC—
SMILES[B](n1ccc(-c2ccccc2)n1)n1nccc1-c1ccccc1
InChIInChI=1S/C18H14BN4/c1-3-7-15(8-4-1)17-12-14-22(21-17)19-23-18(11-13-20-23)16-9-5-2-6-10-16/h1-14H
InChIKeyHMEDKFASWAYOJI-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.34
Rot. Bonds4

About CID 90841362

CID 90841362 (PubChem CID 90841362) has the molecular formula C18H14BN4 and a molecular weight of 297.15 g/mol.

Molecular Properties

Compound NameCID 90841362
PubChem CID90841362
Molecular FormulaC18H14BN4
Molecular Weight297.15 g/mol
Exact Mass297.13
IUPAC Name—
SMILES[B](n1ccc(-c2ccccc2)n1)n1nccc1-c1ccccc1
InChIInChI=1S/C18H14BN4/c1-3-7-15(8-4-1)17-12-14-22(21-17)19-23-18(11-13-20-23)16-9-5-2-6-10-16/h1-14H
InChIKeyHMEDKFASWAYOJI-UHFFFAOYSA-N
XLogP3.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 90841362?
The IUPAC name of CID 90841362 (CID 90841362) is not available.
What is the SMILES notation for CID 90841362?
The canonical SMILES for CID 90841362 is [B](n1ccc(-c2ccccc2)n1)n1nccc1-c1ccccc1.
What is the InChIKey of CID 90841362?
The InChIKey is HMEDKFASWAYOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BN4/c1-3-7-15(8-4-1)17-12-14-22(21-17)19-23-18(11-13-20-23)16-9-5-2-6-10-16/h1-14H.
What are the key properties of CID 90841362?
CID 90841362 has a molecular weight of 297.15 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90841362 is sourced from PubChem (CID 90841362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).