CID 58037190

C24H16BO2 — CID 58037190

IUPAC—
SMILESO[B]Oc1ccc2cccc(-c3cc4ccccc4c4ccccc34)c2c1
InChIInChI=1S/C24H16BO2/c26-25-27-18-13-12-16-7-5-11-22(23(16)15-18)24-14-17-6-1-2-8-19(17)20-9-3-4-10-21(20)24/h1-15,26H
InChIKeyLJKVPXQDRIKOCP-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.72
Rot. Bonds3

About CID 58037190

CID 58037190 (PubChem CID 58037190) has the molecular formula C24H16BO2 and a molecular weight of 347.20 g/mol.

Molecular Properties

Compound NameCID 58037190
PubChem CID58037190
Molecular FormulaC24H16BO2
Molecular Weight347.20 g/mol
Exact Mass347.12
IUPAC Name—
SMILESO[B]Oc1ccc2cccc(-c3cc4ccccc4c4ccccc34)c2c1
InChIInChI=1S/C24H16BO2/c26-25-27-18-13-12-16-7-5-11-22(23(16)15-18)24-14-17-6-1-2-8-19(17)20-9-3-4-10-21(20)24/h1-15,26H
InChIKeyLJKVPXQDRIKOCP-UHFFFAOYSA-N
XLogP5.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 58037190?
The IUPAC name of CID 58037190 (CID 58037190) is not available.
What is the SMILES notation for CID 58037190?
The canonical SMILES for CID 58037190 is O[B]Oc1ccc2cccc(-c3cc4ccccc4c4ccccc34)c2c1.
What is the InChIKey of CID 58037190?
The InChIKey is LJKVPXQDRIKOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BO2/c26-25-27-18-13-12-16-7-5-11-22(23(16)15-18)24-14-17-6-1-2-8-19(17)20-9-3-4-10-21(20)24/h1-15,26H.
What are the key properties of CID 58037190?
CID 58037190 has a molecular weight of 347.20 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58037190 is sourced from PubChem (CID 58037190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).