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

C30H30BF2N3O2 — CID 139245177

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(/C=C/c4ccc(N(C)C)cc4)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/C30H30BF2N3O2/c1-19-17-21(3)35-28(19)27(23-10-12-24(13-11-23)30(37)38-6)29-20(2)18-26(36(29)31(35,32)33)16-9-22-7-14-25(15-8-22)34(4)5/h7-18H,1-6H3/b16-9+
InChIKeyKGUXTFADLRCSTJ-CXUHLZMHSA-N
MW513.40 g/mol
LogP6.08
Rot. Bonds5

About 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

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 (PubChem CID 139245177) has the molecular formula C30H30BF2N3O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139245177
Molecular FormulaC30H30BF2N3O2
Molecular Weight513.40 g/mol
Exact Mass513.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(/C=C/c4ccc(N(C)C)cc4)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
InChIInChI=1S/C30H30BF2N3O2/c1-19-17-21(3)35-28(19)27(23-10-12-24(13-11-23)30(37)38-6)29-20(2)18-26(36(29)31(35,32)33)16-9-22-7-14-25(15-8-22)34(4)5/h7-18H,1-6H3/b16-9+
InChIKeyKGUXTFADLRCSTJ-CXUHLZMHSA-N
XLogP6.08
TPSA37.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 139245177) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2=C3C(C)=CC(/C=C/c4ccc(N(C)C)cc4)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1.
What is the InChIKey of 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?
The InChIKey is KGUXTFADLRCSTJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H30BF2N3O2/c1-19-17-21(3)35-28(19)27(23-10-12-24(13-11-23)30(37)38-6)29-20(2)18-26(36(29)31(35,32)33)16-9-22-7-14-25(15-8-22)34(4)5/h7-18H,1-6H3/b16-9+.
What are the key properties of 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?
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 has a molecular weight of 513.40 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139245177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).