ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate

C34H31BF2N2O4 — CID 140685733

IUPACethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate
SMILESCCOC(=O)C1C2CCC#Cc3cc4oc(=O)c(/C=C/C5=C6C(C)=CC(C)=[N+]6[B-](F)(F)n6c(C)cc(C)c65)cc4cc3C21
InChIInChI=1S/C34H31BF2N2O4/c1-6-42-34(41)30-25-10-8-7-9-22-17-28-24(16-27(22)29(25)30)15-23(33(40)43-28)11-12-26-31-18(2)13-20(4)38(31)35(36,37)39-21(5)14-19(3)32(26)39/h11-17,25,29-30H,6,8,10H2,1-5H3/b12-11+
InChIKeyVYMMQYNXRCNHBT-VAWYXSNFSA-N
MW580.44 g/mol
LogP6.34
Rot. Bonds4

About ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate

ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate (PubChem CID 140685733) has the molecular formula C34H31BF2N2O4 and a molecular weight of 580.44 g/mol. Its IUPAC name is ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate
PubChem CID140685733
Molecular FormulaC34H31BF2N2O4
Molecular Weight580.44 g/mol
Exact Mass580.23
IUPAC Nameethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate
SMILESCCOC(=O)C1C2CCC#Cc3cc4oc(=O)c(/C=C/C5=C6C(C)=CC(C)=[N+]6[B-](F)(F)n6c(C)cc(C)c65)cc4cc3C21
InChIInChI=1S/C34H31BF2N2O4/c1-6-42-34(41)30-25-10-8-7-9-22-17-28-24(16-27(22)29(25)30)15-23(33(40)43-28)11-12-26-31-18(2)13-20(4)38(31)35(36,37)39-21(5)14-19(3)32(26)39/h11-17,25,29-30H,6,8,10H2,1-5H3/b12-11+
InChIKeyVYMMQYNXRCNHBT-VAWYXSNFSA-N
XLogP6.34
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.44
LogP ≤ 56.34
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-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
The IUPAC name of ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate (CID 140685733) is ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
The canonical SMILES for ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate is CCOC(=O)C1C2CCC#Cc3cc4oc(=O)c(/C=C/C5=C6C(C)=CC(C)=[N+]6[B-](F)(F)n6c(C)cc(C)c65)cc4cc3C21.
What is the InChIKey of ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
The InChIKey is VYMMQYNXRCNHBT-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H31BF2N2O4/c1-6-42-34(41)30-25-10-8-7-9-22-17-28-24(16-27(22)29(25)30)15-23(33(40)43-28)11-12-26-31-18(2)13-20(4)38(31)35(36,37)39-21(5)14-19(3)32(26)39/h11-17,25,29-30H,6,8,10H2,1-5H3/b12-11+.
What are the key properties of ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate?
ethyl 6-[(E)-2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate has a molecular weight of 580.44 g/mol, XLogP of 6.34, 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-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-5-oxo-4-oxatetracyclo[8.7.0.03,8.011,13]heptadeca-1(10),2,6,8-tetraen-16-yne-12-carboxylate is sourced from PubChem (CID 140685733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).