ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate

C33H29BF2N2O4 — CID 140685710

IUPACethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate
SMILESCCOC(=O)C1C2C#Cc3cc4oc(=O)c(/C=C/C5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C(C)=C5)cc4cc3CCC21
InChIInChI=1S/C33H29BF2N2O4/c1-5-41-33(40)31-26-10-7-21-14-24-15-23(32(39)42-30(24)16-22(21)8-11-27(26)31)6-9-25-13-19(3)29-17-28-18(2)12-20(4)37(28)34(35,36)38(25)29/h6,9,12-17,26-27,31H,5,7,10H2,1-4H3/b9-6+
InChIKeyCLICSCWBOMWNEZ-RMKNXTFCSA-N
MW566.41 g/mol
LogP5.64
Rot. Bonds4

About ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate

ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate (PubChem CID 140685710) has the molecular formula C33H29BF2N2O4 and a molecular weight of 566.41 g/mol. Its IUPAC name is ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate
PubChem CID140685710
Molecular FormulaC33H29BF2N2O4
Molecular Weight566.41 g/mol
Exact Mass566.22
IUPAC Nameethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate
SMILESCCOC(=O)C1C2C#Cc3cc4oc(=O)c(/C=C/C5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C(C)=C5)cc4cc3CCC21
InChIInChI=1S/C33H29BF2N2O4/c1-5-41-33(40)31-26-10-7-21-14-24-15-23(32(39)42-30(24)16-22(21)8-11-27(26)31)6-9-25-13-19(3)29-17-28-18(2)12-20(4)37(28)34(35,36)38(25)29/h6,9,12-17,26-27,31H,5,7,10H2,1-4H3/b9-6+
InChIKeyCLICSCWBOMWNEZ-RMKNXTFCSA-N
XLogP5.64
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate?
The IUPAC name of ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate (CID 140685710) is ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate?
The canonical SMILES for ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate is CCOC(=O)C1C2C#Cc3cc4oc(=O)c(/C=C/C5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C(C)=C5)cc4cc3CCC21.
What is the InChIKey of ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate?
The InChIKey is CLICSCWBOMWNEZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H29BF2N2O4/c1-5-41-33(40)31-26-10-7-21-14-24-15-23(32(39)42-30(24)16-22(21)8-11-27(26)31)6-9-25-13-19(3)29-17-28-18(2)12-20(4)37(28)34(35,36)38(25)29/h6,9,12-17,26-27,31H,5,7,10H2,1-4H3/b9-6+.
What are the key properties of ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate?
ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate has a molecular weight of 566.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.013,15]heptadeca-1(10),2,6,8-tetraen-16-yne-14-carboxylate is sourced from PubChem (CID 140685710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).