CID 71017500

C35H35BFN2O3 — CID 71017500

IUPAC—
SMILESCOc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2[B]OC(C)(C)C(C)(C)O)c(F)c1
InChIInChI=1S/C35H35BFN2O3/c1-33(2,40)34(3,4)42-36-30-24-39(38-32(30)29-22-21-28(41-5)23-31(29)37)35(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-24,40H,1-5H3
InChIKeyOSWKEEUWLGIMPU-UHFFFAOYSA-N
MW561.49 g/mol
LogP6.35
Rot. Bonds10

About CID 71017500

CID 71017500 (PubChem CID 71017500) has the molecular formula C35H35BFN2O3 and a molecular weight of 561.49 g/mol.

Molecular Properties

Compound NameCID 71017500
PubChem CID71017500
Molecular FormulaC35H35BFN2O3
Molecular Weight561.49 g/mol
Exact Mass561.27
IUPAC Name—
SMILESCOc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2[B]OC(C)(C)C(C)(C)O)c(F)c1
InChIInChI=1S/C35H35BFN2O3/c1-33(2,40)34(3,4)42-36-30-24-39(38-32(30)29-22-21-28(41-5)23-31(29)37)35(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-24,40H,1-5H3
InChIKeyOSWKEEUWLGIMPU-UHFFFAOYSA-N
XLogP6.35
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 71017500 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 71017500?
The IUPAC name of CID 71017500 (CID 71017500) is not available.
What is the SMILES notation for CID 71017500?
The canonical SMILES for CID 71017500 is COc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2[B]OC(C)(C)C(C)(C)O)c(F)c1.
What is the InChIKey of CID 71017500?
The InChIKey is OSWKEEUWLGIMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BFN2O3/c1-33(2,40)34(3,4)42-36-30-24-39(38-32(30)29-22-21-28(41-5)23-31(29)37)35(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-24,40H,1-5H3.
What are the key properties of CID 71017500?
CID 71017500 has a molecular weight of 561.49 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71017500 is sourced from PubChem (CID 71017500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).