diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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

C31H25BF2N2O6 — CID 57379433

IUPACdiethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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(c3ccc(C(=O)OC)cc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C31H25BF2N2O6/c1-4-41-30(38)27-22-12-8-6-10-20(22)25-24(18-14-16-19(17-15-18)29(37)40-3)26-21-11-7-9-13-23(21)28(31(39)42-5-2)36(26)32(33,34)35(25)27/h6-17H,4-5H2,1-3H3
InChIKeyCIUKQWCKIPCGGF-UHFFFAOYSA-N
MW570.36 g/mol
LogP5.14
Rot. Bonds6

About diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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-(4-methoxycarbonylphenyl)-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 57379433) has the molecular formula C31H25BF2N2O6 and a molecular weight of 570.36 g/mol. Its IUPAC name is diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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-(4-methoxycarbonylphenyl)-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 CID57379433
Molecular FormulaC31H25BF2N2O6
Molecular Weight570.36 g/mol
Exact Mass570.18
IUPAC Namediethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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(c3ccc(C(=O)OC)cc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C31H25BF2N2O6/c1-4-41-30(38)27-22-12-8-6-10-20(22)25-24(18-14-16-19(17-15-18)29(37)40-3)26-21-11-7-9-13-23(21)28(31(39)42-5-2)36(26)32(33,34)35(25)27/h6-17H,4-5H2,1-3H3
InChIKeyCIUKQWCKIPCGGF-UHFFFAOYSA-N
XLogP5.14
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.36
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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-(4-methoxycarbonylphenyl)-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 57379433) is diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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-(4-methoxycarbonylphenyl)-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-(4-methoxycarbonylphenyl)-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(c3ccc(C(=O)OC)cc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21.
What is the InChIKey of diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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 CIUKQWCKIPCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BF2N2O6/c1-4-41-30(38)27-22-12-8-6-10-20(22)25-24(18-14-16-19(17-15-18)29(37)40-3)26-21-11-7-9-13-23(21)28(31(39)42-5-2)36(26)32(33,34)35(25)27/h6-17H,4-5H2,1-3H3.
What are the key properties of diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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-(4-methoxycarbonylphenyl)-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 570.36 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 12,12-difluoro-2-(4-methoxycarbonylphenyl)-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 57379433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).