CID 66993449

C25H17BNOS2 — CID 66993449

IUPAC—
SMILESOc1cccc2cccnc12.[B](c1cc2ccccc2s1)c1cc2ccccc2s1
InChIInChI=1S/C16H10BS2.C9H7NO/c1-3-7-13-11(5-1)9-15(18-13)17-16-10-12-6-2-4-8-14(12)19-16;11-8-5-1-3-7-4-2-6-10-9(7)8/h1-10H;1-6,11H
InChIKeyLZVLHYRAPHMOTC-UHFFFAOYSA-N
MW422.36 g/mol
LogP5.71
Rot. Bonds2

About CID 66993449

CID 66993449 (PubChem CID 66993449) has the molecular formula C25H17BNOS2 and a molecular weight of 422.36 g/mol.

Molecular Properties

Compound NameCID 66993449
PubChem CID66993449
Molecular FormulaC25H17BNOS2
Molecular Weight422.36 g/mol
Exact Mass422.08
IUPAC Name—
SMILESOc1cccc2cccnc12.[B](c1cc2ccccc2s1)c1cc2ccccc2s1
InChIInChI=1S/C16H10BS2.C9H7NO/c1-3-7-13-11(5-1)9-15(18-13)17-16-10-12-6-2-4-8-14(12)19-16;11-8-5-1-3-7-4-2-6-10-9(7)8/h1-10H;1-6,11H
InChIKeyLZVLHYRAPHMOTC-UHFFFAOYSA-N
XLogP5.71
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 55.71
H-Bond Donors ≤ 51
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 66993449?
The IUPAC name of CID 66993449 (CID 66993449) is not available.
What is the SMILES notation for CID 66993449?
The canonical SMILES for CID 66993449 is Oc1cccc2cccnc12.[B](c1cc2ccccc2s1)c1cc2ccccc2s1.
What is the InChIKey of CID 66993449?
The InChIKey is LZVLHYRAPHMOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BS2.C9H7NO/c1-3-7-13-11(5-1)9-15(18-13)17-16-10-12-6-2-4-8-14(12)19-16;11-8-5-1-3-7-4-2-6-10-9(7)8/h1-10H;1-6,11H.
What are the key properties of CID 66993449?
CID 66993449 has a molecular weight of 422.36 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66993449 is sourced from PubChem (CID 66993449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).