CID 136694139

C20H18BN4 — CID 136694139

IUPAC—
SMILESCc1cc(-c2ccccc2)n([B]n2nc(-c3ccccc3)cc2C)n1
InChIInChI=1S/C20H18BN4/c1-15-13-20(18-11-7-4-8-12-18)25(22-15)21-24-16(2)14-19(23-24)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyXAMCXPPOHXQKOB-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.96
Rot. Bonds4

About CID 136694139

CID 136694139 (PubChem CID 136694139) has the molecular formula C20H18BN4 and a molecular weight of 325.20 g/mol.

Molecular Properties

Compound NameCID 136694139
PubChem CID136694139
Molecular FormulaC20H18BN4
Molecular Weight325.20 g/mol
Exact Mass325.16
IUPAC Name—
SMILESCc1cc(-c2ccccc2)n([B]n2nc(-c3ccccc3)cc2C)n1
InChIInChI=1S/C20H18BN4/c1-15-13-20(18-11-7-4-8-12-18)25(22-15)21-24-16(2)14-19(23-24)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyXAMCXPPOHXQKOB-UHFFFAOYSA-N
XLogP3.96
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.96
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 136694139?
The IUPAC name of CID 136694139 (CID 136694139) is not available.
What is the SMILES notation for CID 136694139?
The canonical SMILES for CID 136694139 is Cc1cc(-c2ccccc2)n([B]n2nc(-c3ccccc3)cc2C)n1.
What is the InChIKey of CID 136694139?
The InChIKey is XAMCXPPOHXQKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN4/c1-15-13-20(18-11-7-4-8-12-18)25(22-15)21-24-16(2)14-19(23-24)17-9-5-3-6-10-17/h3-14H,1-2H3.
What are the key properties of CID 136694139?
CID 136694139 has a molecular weight of 325.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136694139 is sourced from PubChem (CID 136694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).