diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate

C36H31BF2N2O4 — CID 57385981

IUPACdiethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C2=Cc3c(-c4ccccc4)c(C(=O)OCC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccccc1
InChIInChI=1S/C36H31BF2N2O4/c1-4-44-35(42)31-24(3)40-29(32(31)26-17-11-7-12-18-26)23-30-33(27-19-13-8-14-20-27)34(36(43)45-5-2)28(41(30)37(40,38)39)22-21-25-15-9-6-10-16-25/h6-23H,4-5H2,1-3H3/b22-21+
InChIKeyGYKXHRJVUMZSKZ-QURGRASLSA-N
MW604.46 g/mol
LogP7.41
Rot. Bonds8

About diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate

diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate (PubChem CID 57385981) has the molecular formula C36H31BF2N2O4 and a molecular weight of 604.46 g/mol. Its IUPAC name is diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
PubChem CID57385981
Molecular FormulaC36H31BF2N2O4
Molecular Weight604.46 g/mol
Exact Mass604.23
IUPAC Namediethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C2=Cc3c(-c4ccccc4)c(C(=O)OCC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccccc1
InChIInChI=1S/C36H31BF2N2O4/c1-4-44-35(42)31-24(3)40-29(32(31)26-17-11-7-12-18-26)23-30-33(27-19-13-8-14-20-27)34(36(43)45-5-2)28(41(30)37(40,38)39)22-21-25-15-9-6-10-16-25/h6-23H,4-5H2,1-3H3/b22-21+
InChIKeyGYKXHRJVUMZSKZ-QURGRASLSA-N
XLogP7.41
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate with MolForge

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Related Compounds

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CID 253134
Ethyl 2-methyl-1-{3-[(3-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3322551
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-phenylpyrrole-3-carboxylate
CID 57390869
Methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 57401372
Ethyl 1-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629241
ethyl 1-{3-[(3,4-difluorophenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629245
8-(4-(Methoxycarbonyl)phenyl)-1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene
CID 73353679
Ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate
CID 2742174
Methyl 1-benzyl-4-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 60006223
Diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate
CID 164810473
Ethyl 5-(3-aminophenyl)-2-methyl-1-phenyl-pyrrole-3-carboxylate
CID 491833
Ethyl 5-(3-azidophenyl)-2-methyl-1-phenyl-pyrrole-3-carboxylate
CID 491834

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The IUPAC name of diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate (CID 57385981) is diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate.
What is the SMILES notation for diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The canonical SMILES for diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)C2=Cc3c(-c4ccccc4)c(C(=O)OCC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccccc1.
What is the InChIKey of diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The InChIKey is GYKXHRJVUMZSKZ-QURGRASLSA-N. The full InChI is InChI=1S/C36H31BF2N2O4/c1-4-44-35(42)31-24(3)40-29(32(31)26-17-11-7-12-18-26)23-30-33(27-19-13-8-14-20-27)34(36(43)45-5-2)28(41(30)37(40,38)39)22-21-25-15-9-6-10-16-25/h6-23H,4-5H2,1-3H3/b22-21+.
What are the key properties of diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate has a molecular weight of 604.46 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-difluoro-4-methyl-6,10-diphenyl-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate is sourced from PubChem (CID 57385981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).