CID 56648804

C52H37BF2N2O — CID 56648804

IUPAC—
SMILESCOc1ccc([C+]2c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)n3[B-](F)(F)n3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C52H37BF2N2O/c1-58-43-34-32-40(33-35-43)48-51-46(38-24-12-4-13-25-38)44(36-20-8-2-9-21-36)49(41-28-16-6-17-29-41)56(51)53(54,55)57-50(42-30-18-7-19-31-42)45(37-22-10-3-11-23-37)47(52(48)57)39-26-14-5-15-27-39/h2-35H,1H3
InChIKeyGEYXFJSITIJAKF-UHFFFAOYSA-N
MW754.69 g/mol
LogP13.40
Rot. Bonds8

About CID 56648804

CID 56648804 (PubChem CID 56648804) has the molecular formula C52H37BF2N2O and a molecular weight of 754.69 g/mol.

Molecular Properties

Compound NameCID 56648804
PubChem CID56648804
Molecular FormulaC52H37BF2N2O
Molecular Weight754.69 g/mol
Exact Mass754.30
IUPAC Name—
SMILESCOc1ccc([C+]2c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)n3[B-](F)(F)n3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C52H37BF2N2O/c1-58-43-34-32-40(33-35-43)48-51-46(38-24-12-4-13-25-38)44(36-20-8-2-9-21-36)49(41-28-16-6-17-29-41)56(51)53(54,55)57-50(42-30-18-7-19-31-42)45(37-22-10-3-11-23-37)47(52(48)57)39-26-14-5-15-27-39/h2-35H,1H3
InChIKeyGEYXFJSITIJAKF-UHFFFAOYSA-N
XLogP13.40
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.69
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56648804?
The IUPAC name of CID 56648804 (CID 56648804) is not available.
What is the SMILES notation for CID 56648804?
The canonical SMILES for CID 56648804 is COc1ccc([C+]2c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)n3[B-](F)(F)n3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c32)cc1.
What is the InChIKey of CID 56648804?
The InChIKey is GEYXFJSITIJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BF2N2O/c1-58-43-34-32-40(33-35-43)48-51-46(38-24-12-4-13-25-38)44(36-20-8-2-9-21-36)49(41-28-16-6-17-29-41)56(51)53(54,55)57-50(42-30-18-7-19-31-42)45(37-22-10-3-11-23-37)47(52(48)57)39-26-14-5-15-27-39/h2-35H,1H3.
What are the key properties of CID 56648804?
CID 56648804 has a molecular weight of 754.69 g/mol, XLogP of 13.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56648804 is sourced from PubChem (CID 56648804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).