CID 58037180

C24H16BO2 — CID 58037180

IUPAC—
SMILESO[B]Oc1ccc(-c2cc3ccccc3c3ccccc23)c2ccccc12
InChIInChI=1S/C24H16BO2/c26-25-27-24-14-13-21(19-10-5-6-12-22(19)24)23-15-16-7-1-2-8-17(16)18-9-3-4-11-20(18)23/h1-15,26H
InChIKeyCICRNPVNFIIYHC-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.72
Rot. Bonds3

About CID 58037180

CID 58037180 (PubChem CID 58037180) has the molecular formula C24H16BO2 and a molecular weight of 347.20 g/mol.

Molecular Properties

Compound NameCID 58037180
PubChem CID58037180
Molecular FormulaC24H16BO2
Molecular Weight347.20 g/mol
Exact Mass347.12
IUPAC Name—
SMILESO[B]Oc1ccc(-c2cc3ccccc3c3ccccc23)c2ccccc12
InChIInChI=1S/C24H16BO2/c26-25-27-24-14-13-21(19-10-5-6-12-22(19)24)23-15-16-7-1-2-8-17(16)18-9-3-4-11-20(18)23/h1-15,26H
InChIKeyCICRNPVNFIIYHC-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 58037180?
The IUPAC name of CID 58037180 (CID 58037180) is not available.
What is the SMILES notation for CID 58037180?
The canonical SMILES for CID 58037180 is O[B]Oc1ccc(-c2cc3ccccc3c3ccccc23)c2ccccc12.
What is the InChIKey of CID 58037180?
The InChIKey is CICRNPVNFIIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BO2/c26-25-27-24-14-13-21(19-10-5-6-12-22(19)24)23-15-16-7-1-2-8-17(16)18-9-3-4-11-20(18)23/h1-15,26H.
What are the key properties of CID 58037180?
CID 58037180 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 58037180 is sourced from PubChem (CID 58037180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).