methyl 4-(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)benzoate

C42H42B2F4N4O4 — CID 139160890

IUPACmethyl 4-(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)benzoate
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/2C21H21BF2N2O2/c2*1-12-10-14(3)25-19(12)18(16-6-8-17(9-7-16)21(27)28-5)20-13(2)11-15(4)26(20)22(25,23)24/h2*6-11H,1-5H3
InChIKeyZBJPHIWRTUDJAG-UHFFFAOYSA-N
MW764.44 g/mol
LogP8.64
Rot. Bonds4

About methyl 4-(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)benzoate

methyl 4-(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)benzoate (PubChem CID 139160890) has the molecular formula C42H42B2F4N4O4 and a molecular weight of 764.44 g/mol. Its IUPAC name is methyl 4-(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)benzoate.

Molecular Properties

Compound Namemethyl 4-(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)benzoate
PubChem CID139160890
Molecular FormulaC42H42B2F4N4O4
Molecular Weight764.44 g/mol
Exact Mass764.33
IUPAC Namemethyl 4-(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)benzoate
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/2C21H21BF2N2O2/c2*1-12-10-14(3)25-19(12)18(16-6-8-17(9-7-16)21(27)28-5)20-13(2)11-15(4)26(20)22(25,23)24/h2*6-11H,1-5H3
InChIKeyZBJPHIWRTUDJAG-UHFFFAOYSA-N
XLogP8.64
TPSA68.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.44
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(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)benzoate with MolForge

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Related Compounds

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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
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4-(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)benzoic acid
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methyl 4-[12-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-4,6,10-trimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
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iron(4+);methyl 4-[(1Z,9Z)-10,15,20-tris(4-methoxycarbonylphenyl)-4,5,15,16-tetrahydroporphyrin-21,23-diid-5-yl]benzoate
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cobalt(3+);methyl 4-[(1Z,9Z)-10,15,20-tris(4-methoxycarbonylphenyl)-4,5,15,16-tetrahydroporphyrin-21,23-diid-5-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(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)benzoate?
The IUPAC name of methyl 4-(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)benzoate (CID 139160890) is methyl 4-(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)benzoate.
What is the SMILES notation for methyl 4-(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)benzoate?
The canonical SMILES for methyl 4-(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)benzoate is COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.
What is the InChIKey of methyl 4-(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)benzoate?
The InChIKey is ZBJPHIWRTUDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21BF2N2O2/c2*1-12-10-14(3)25-19(12)18(16-6-8-17(9-7-16)21(27)28-5)20-13(2)11-15(4)26(20)22(25,23)24/h2*6-11H,1-5H3.
What are the key properties of methyl 4-(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)benzoate?
methyl 4-(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)benzoate has a molecular weight of 764.44 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(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)benzoate is sourced from PubChem (CID 139160890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).