CID 58544582

C24H16BO2 — CID 58544582

IUPAC—
SMILESO[B]Oc1ccc2ccc(-c3cc4ccccc4c4ccccc34)cc2c1
InChIInChI=1S/C24H16BO2/c26-25-27-20-12-11-16-9-10-18(13-19(16)14-20)24-15-17-5-1-2-6-21(17)22-7-3-4-8-23(22)24/h1-15,26H
InChIKeyYVXGMWKXMPBPIE-UHFFFAOYSA-N
MW347.20 g/mol
LogP5.72
Rot. Bonds3

About CID 58544582

CID 58544582 (PubChem CID 58544582) has the molecular formula C24H16BO2 and a molecular weight of 347.20 g/mol.

Molecular Properties

Compound NameCID 58544582
PubChem CID58544582
Molecular FormulaC24H16BO2
Molecular Weight347.20 g/mol
Exact Mass347.12
IUPAC Name—
SMILESO[B]Oc1ccc2ccc(-c3cc4ccccc4c4ccccc34)cc2c1
InChIInChI=1S/C24H16BO2/c26-25-27-20-12-11-16-9-10-18(13-19(16)14-20)24-15-17-5-1-2-6-21(17)22-7-3-4-8-23(22)24/h1-15,26H
InChIKeyYVXGMWKXMPBPIE-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 58544582?
The IUPAC name of CID 58544582 (CID 58544582) is not available.
What is the SMILES notation for CID 58544582?
The canonical SMILES for CID 58544582 is O[B]Oc1ccc2ccc(-c3cc4ccccc4c4ccccc34)cc2c1.
What is the InChIKey of CID 58544582?
The InChIKey is YVXGMWKXMPBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BO2/c26-25-27-20-12-11-16-9-10-18(13-19(16)14-20)24-15-17-5-1-2-6-21(17)22-7-3-4-8-23(22)24/h1-15,26H.
What are the key properties of CID 58544582?
CID 58544582 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 58544582 is sourced from PubChem (CID 58544582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).