methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate

C21H19BF2I2N2O2 — CID 73350710

IUPACmethyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate
SMILESCOC(=O)c1ccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)cc1
InChIInChI=1S/C21H19BF2I2N2O2/c1-10-17(25)12(3)27-19(10)16(14-6-8-15(9-7-14)21(29)30-5)20-11(2)18(26)13(4)28(20)22(27,23)24/h6-9H,1-5H3
InChIKeyMAECHYIBYYFITK-UHFFFAOYSA-N
MW634.01 g/mol
LogP5.69
Rot. Bonds2

About methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate

methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate (PubChem CID 73350710) has the molecular formula C21H19BF2I2N2O2 and a molecular weight of 634.01 g/mol. Its IUPAC name is methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate
PubChem CID73350710
Molecular FormulaC21H19BF2I2N2O2
Molecular Weight634.01 g/mol
Exact Mass633.96
IUPAC Namemethyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate
SMILESCOC(=O)c1ccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)cc1
InChIInChI=1S/C21H19BF2I2N2O2/c1-10-17(25)12(3)27-19(10)16(14-6-8-15(9-7-14)21(29)30-5)20-11(2)18(26)13(4)28(20)22(27,23)24/h6-9H,1-5H3
InChIKeyMAECHYIBYYFITK-UHFFFAOYSA-N
XLogP5.69
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate with MolForge

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Related Compounds

methyl 4-[5,11-diethyl-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-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]benzoate
CID 72724577
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
[34-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-36,36-difluoro-2,31,37,38-tetramethyl-6,14,17,20,27-pentaoxo-15-(sulfomethyl)-7,13,16,26,32-pentaza-1-azonia-36-boranuidatetracyclo[30.3.1.13,35.130,33]octatriaconta-1,3(37),30,33(38),34-pentaen-18-yl]methanesulfonic acid
CID 158030466
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
methyl 4-(2,3-dimethyl-1-oxidopyridin-1-ium-4-yl)benzoate
CID 58997463
hexane;methyl 4-methylbenzoate
CID 143689226
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate?
The IUPAC name of methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate (CID 73350710) is methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate.
What is the SMILES notation for methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate?
The canonical SMILES for methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate is COC(=O)c1ccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)cc1.
What is the InChIKey of methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate?
The InChIKey is MAECHYIBYYFITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BF2I2N2O2/c1-10-17(25)12(3)27-19(10)16(14-6-8-15(9-7-14)21(29)30-5)20-11(2)18(26)13(4)28(20)22(27,23)24/h6-9H,1-5H3.
What are the key properties of methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate?
methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate has a molecular weight of 634.01 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoro-5,11-diiodo-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)benzoate is sourced from PubChem (CID 73350710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).