CID 153455211

C23H24BN4O2 — CID 153455211

IUPAC—
SMILESCOc1cccc(Nc2cc(-c3ccccc3)nc(C3CCCN([B]C=O)C3)n2)c1
InChIInChI=1S/C23H24BN4O2/c1-30-20-11-5-10-19(13-20)25-22-14-21(17-7-3-2-4-8-17)26-23(27-22)18-9-6-12-28(15-18)24-16-29/h2-5,7-8,10-11,13-14,16,18H,6,9,12,15H2,1H3,(H,25,26,27)
InChIKeyTZTKIOPRHPRYET-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.88
Rot. Bonds7

About CID 153455211

CID 153455211 (PubChem CID 153455211) has the molecular formula C23H24BN4O2 and a molecular weight of 399.28 g/mol.

Molecular Properties

Compound NameCID 153455211
PubChem CID153455211
Molecular FormulaC23H24BN4O2
Molecular Weight399.28 g/mol
Exact Mass399.20
IUPAC Name—
SMILESCOc1cccc(Nc2cc(-c3ccccc3)nc(C3CCCN([B]C=O)C3)n2)c1
InChIInChI=1S/C23H24BN4O2/c1-30-20-11-5-10-19(13-20)25-22-14-21(17-7-3-2-4-8-17)26-23(27-22)18-9-6-12-28(15-18)24-16-29/h2-5,7-8,10-11,13-14,16,18H,6,9,12,15H2,1H3,(H,25,26,27)
InChIKeyTZTKIOPRHPRYET-UHFFFAOYSA-N
XLogP3.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153455211?
The IUPAC name of CID 153455211 (CID 153455211) is not available.
What is the SMILES notation for CID 153455211?
The canonical SMILES for CID 153455211 is COc1cccc(Nc2cc(-c3ccccc3)nc(C3CCCN([B]C=O)C3)n2)c1.
What is the InChIKey of CID 153455211?
The InChIKey is TZTKIOPRHPRYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN4O2/c1-30-20-11-5-10-19(13-20)25-22-14-21(17-7-3-2-4-8-17)26-23(27-22)18-9-6-12-28(15-18)24-16-29/h2-5,7-8,10-11,13-14,16,18H,6,9,12,15H2,1H3,(H,25,26,27).
What are the key properties of CID 153455211?
CID 153455211 has a molecular weight of 399.28 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153455211 is sourced from PubChem (CID 153455211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).