diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate

C29H23BF2N2O4 — CID 57382615

IUPACdiethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate
SMILESCCOC(=O)C1=[N+]2C(=C(c3ccccc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C29H23BF2N2O4/c1-3-37-28(35)26-21-16-10-8-14-19(21)24-23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)27(29(36)38-4-2)34(25)30(31,32)33(24)26/h5-17H,3-4H2,1-2H3
InChIKeyMJNQTDCATOOKNP-UHFFFAOYSA-N
MW512.32 g/mol
LogP5.35
Rot. Bonds5

About diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate

diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate (PubChem CID 57382615) has the molecular formula C29H23BF2N2O4 and a molecular weight of 512.32 g/mol. Its IUPAC name is diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate.

Molecular Properties

Compound Namediethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate
PubChem CID57382615
Molecular FormulaC29H23BF2N2O4
Molecular Weight512.32 g/mol
Exact Mass512.17
IUPAC Namediethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate
SMILESCCOC(=O)C1=[N+]2C(=C(c3ccccc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C29H23BF2N2O4/c1-3-37-28(35)26-21-16-10-8-14-19(21)24-23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)27(29(36)38-4-2)34(25)30(31,32)33(24)26/h5-17H,3-4H2,1-2H3
InChIKeyMJNQTDCATOOKNP-UHFFFAOYSA-N
XLogP5.35
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate 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 diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate?
The IUPAC name of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate (CID 57382615) is diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate.
What is the SMILES notation for diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate?
The canonical SMILES for diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate is CCOC(=O)C1=[N+]2C(=C(c3ccccc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21.
What is the InChIKey of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate?
The InChIKey is MJNQTDCATOOKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BF2N2O4/c1-3-37-28(35)26-21-16-10-8-14-19(21)24-23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)27(29(36)38-4-2)34(25)30(31,32)33(24)26/h5-17H,3-4H2,1-2H3.
What are the key properties of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate?
diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate has a molecular weight of 512.32 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene-10,14-dicarboxylate is sourced from PubChem (CID 57382615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).