CID 67396142

C52H44B2N2O5 — CID 67396142

IUPAC—
SMILESCOc1ccc(C([B]OCc2ccccc2)(OC([B]OCc2ccccc2)(c2ccccn2)c2ccc(OC)cc2-c2ccccc2)c2ccccn2)c(-c2ccccc2)c1
InChIInChI=1S/C52H44B2N2O5/c1-57-43-29-31-47(45(35-43)41-23-11-5-12-24-41)51(49-27-15-17-33-55-49,53-59-37-39-19-7-3-8-20-39)61-52(50-28-16-18-34-56-50,54-60-38-40-21-9-4-10-22-40)48-32-30-44(58-2)36-46(48)42-25-13-6-14-26-42/h3-36H,37-38H2,1-2H3
InChIKeyTWGCVDRKOCPGRO-UHFFFAOYSA-N
MW798.56 g/mol
LogP10.62
Rot. Bonds18

About CID 67396142

CID 67396142 (PubChem CID 67396142) has the molecular formula C52H44B2N2O5 and a molecular weight of 798.56 g/mol.

Molecular Properties

Compound NameCID 67396142
PubChem CID67396142
Molecular FormulaC52H44B2N2O5
Molecular Weight798.56 g/mol
Exact Mass798.34
IUPAC Name—
SMILESCOc1ccc(C([B]OCc2ccccc2)(OC([B]OCc2ccccc2)(c2ccccn2)c2ccc(OC)cc2-c2ccccc2)c2ccccn2)c(-c2ccccc2)c1
InChIInChI=1S/C52H44B2N2O5/c1-57-43-29-31-47(45(35-43)41-23-11-5-12-24-41)51(49-27-15-17-33-55-49,53-59-37-39-19-7-3-8-20-39)61-52(50-28-16-18-34-56-50,54-60-38-40-21-9-4-10-22-40)48-32-30-44(58-2)36-46(48)42-25-13-6-14-26-42/h3-36H,37-38H2,1-2H3
InChIKeyTWGCVDRKOCPGRO-UHFFFAOYSA-N
XLogP10.62
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.56
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 67396142 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 67396142?
The IUPAC name of CID 67396142 (CID 67396142) is not available.
What is the SMILES notation for CID 67396142?
The canonical SMILES for CID 67396142 is COc1ccc(C([B]OCc2ccccc2)(OC([B]OCc2ccccc2)(c2ccccn2)c2ccc(OC)cc2-c2ccccc2)c2ccccn2)c(-c2ccccc2)c1.
What is the InChIKey of CID 67396142?
The InChIKey is TWGCVDRKOCPGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44B2N2O5/c1-57-43-29-31-47(45(35-43)41-23-11-5-12-24-41)51(49-27-15-17-33-55-49,53-59-37-39-19-7-3-8-20-39)61-52(50-28-16-18-34-56-50,54-60-38-40-21-9-4-10-22-40)48-32-30-44(58-2)36-46(48)42-25-13-6-14-26-42/h3-36H,37-38H2,1-2H3.
What are the key properties of CID 67396142?
CID 67396142 has a molecular weight of 798.56 g/mol, XLogP of 10.62, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67396142 is sourced from PubChem (CID 67396142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).