CID 67486113

C18H16BN2O2 — CID 67486113

IUPAC—
SMILESCn1ccc2cc(O[B]Oc3ccc4c(ccn4C)c3)ccc21
InChIInChI=1S/C18H16BN2O2/c1-20-9-7-13-11-15(3-5-17(13)20)22-19-23-16-4-6-18-14(12-16)8-10-21(18)2/h3-12H,1-2H3
InChIKeyPYDVEAQOSOTUPK-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.66
Rot. Bonds4

About CID 67486113

CID 67486113 (PubChem CID 67486113) has the molecular formula C18H16BN2O2 and a molecular weight of 303.15 g/mol.

Molecular Properties

Compound NameCID 67486113
PubChem CID67486113
Molecular FormulaC18H16BN2O2
Molecular Weight303.15 g/mol
Exact Mass303.13
IUPAC Name—
SMILESCn1ccc2cc(O[B]Oc3ccc4c(ccn4C)c3)ccc21
InChIInChI=1S/C18H16BN2O2/c1-20-9-7-13-11-15(3-5-17(13)20)22-19-23-16-4-6-18-14(12-16)8-10-21(18)2/h3-12H,1-2H3
InChIKeyPYDVEAQOSOTUPK-UHFFFAOYSA-N
XLogP3.66
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.66
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 67486113?
The IUPAC name of CID 67486113 (CID 67486113) is not available.
What is the SMILES notation for CID 67486113?
The canonical SMILES for CID 67486113 is Cn1ccc2cc(O[B]Oc3ccc4c(ccn4C)c3)ccc21.
What is the InChIKey of CID 67486113?
The InChIKey is PYDVEAQOSOTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN2O2/c1-20-9-7-13-11-15(3-5-17(13)20)22-19-23-16-4-6-18-14(12-16)8-10-21(18)2/h3-12H,1-2H3.
What are the key properties of CID 67486113?
CID 67486113 has a molecular weight of 303.15 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67486113 is sourced from PubChem (CID 67486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).