CID 58434850

C24H23B2N2O4+2 — CID 58434850

IUPAC—
SMILESO[B]Oc1cccc(C[n+]2ccc(-c3cc[n+](Cc4cccc(B(O)O)c4)cc3)cc2)c1
InChIInChI=1S/C24H23B2N2O4/c29-25-32-24-6-2-4-20(16-24)18-28-13-9-22(10-14-28)21-7-11-27(12-8-21)17-19-3-1-5-23(15-19)26(30)31/h1-16,29-31H,17-18H2/q+2
InChIKeySTEHSYRGKDUARG-UHFFFAOYSA-N
MW425.08 g/mol
LogP0.61
Rot. Bonds8

About CID 58434850

CID 58434850 (PubChem CID 58434850) has the molecular formula C24H23B2N2O4+2 and a molecular weight of 425.08 g/mol.

Molecular Properties

Compound NameCID 58434850
PubChem CID58434850
Molecular FormulaC24H23B2N2O4+2
Molecular Weight425.08 g/mol
Exact Mass425.18
IUPAC Name—
SMILESO[B]Oc1cccc(C[n+]2ccc(-c3cc[n+](Cc4cccc(B(O)O)c4)cc3)cc2)c1
InChIInChI=1S/C24H23B2N2O4/c29-25-32-24-6-2-4-20(16-24)18-28-13-9-22(10-14-28)21-7-11-27(12-8-21)17-19-3-1-5-23(15-19)26(30)31/h1-16,29-31H,17-18H2/q+2
InChIKeySTEHSYRGKDUARG-UHFFFAOYSA-N
XLogP0.61
TPSA77.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.08
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58434850?
The IUPAC name of CID 58434850 (CID 58434850) is not available.
What is the SMILES notation for CID 58434850?
The canonical SMILES for CID 58434850 is O[B]Oc1cccc(C[n+]2ccc(-c3cc[n+](Cc4cccc(B(O)O)c4)cc3)cc2)c1.
What is the InChIKey of CID 58434850?
The InChIKey is STEHSYRGKDUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23B2N2O4/c29-25-32-24-6-2-4-20(16-24)18-28-13-9-22(10-14-28)21-7-11-27(12-8-21)17-19-3-1-5-23(15-19)26(30)31/h1-16,29-31H,17-18H2/q+2.
What are the key properties of CID 58434850?
CID 58434850 has a molecular weight of 425.08 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58434850 is sourced from PubChem (CID 58434850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).