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

C30H25BF2N2O5 — CID 57382617

IUPACdiethyl 12,12-difluoro-2-(4-methoxyphenyl)-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(OC)cc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C30H25BF2N2O5/c1-4-39-29(36)27-22-12-8-6-10-20(22)25-24(18-14-16-19(38-3)17-15-18)26-21-11-7-9-13-23(21)28(30(37)40-5-2)35(26)31(32,33)34(25)27/h6-17H,4-5H2,1-3H3
InChIKeyRFPRBYZCVPDZMV-UHFFFAOYSA-N
MW542.35 g/mol
LogP5.36
Rot. Bonds6

About diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 57382617) has the molecular formula C30H25BF2N2O5 and a molecular weight of 542.35 g/mol. Its IUPAC name is diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 CID57382617
Molecular FormulaC30H25BF2N2O5
Molecular Weight542.35 g/mol
Exact Mass542.18
IUPAC Namediethyl 12,12-difluoro-2-(4-methoxyphenyl)-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(OC)cc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C30H25BF2N2O5/c1-4-39-29(36)27-22-12-8-6-10-20(22)25-24(18-14-16-19(38-3)17-15-18)26-21-11-7-9-13-23(21)28(30(37)40-5-2)35(26)31(32,33)34(25)27/h6-17H,4-5H2,1-3H3
InChIKeyRFPRBYZCVPDZMV-UHFFFAOYSA-N
XLogP5.36
TPSA69.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 57382617) is diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)cc3)c3c4ccccc4c(C(=O)OCC)n3[B-]2(F)F)c2ccccc21.
What is the InChIKey of diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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 RFPRBYZCVPDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BF2N2O5/c1-4-39-29(36)27-22-12-8-6-10-20(22)25-24(18-14-16-19(38-3)17-15-18)26-21-11-7-9-13-23(21)28(30(37)40-5-2)35(26)31(32,33)34(25)27/h6-17H,4-5H2,1-3H3.
What are the key properties of diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 542.35 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 12,12-difluoro-2-(4-methoxyphenyl)-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 57382617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).