diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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

C43H35BF2N2O4 — CID 57385982

IUPACdiethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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=C/c4ccccc4)n3[B-](F)(F)[N+]2=C1/C=C/c1ccccc1
InChIInChI=1S/C43H35BF2N2O4/c1-3-51-42(49)40-34(27-25-30-17-9-5-10-18-30)47-36(38(40)32-21-13-7-14-22-32)29-37-39(33-23-15-8-16-24-33)41(43(50)52-4-2)35(48(37)44(47,45)46)28-26-31-19-11-6-12-20-31/h5-29H,3-4H2,1-2H3/b27-25+,28-26+
InChIKeyMSLILHXJXACSDO-NBHCHVEOSA-N
MW692.57 g/mol
LogP9.28
Rot. Bonds10

About diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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-6,10-diphenyl-4,12-bis[(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 57385982) has the molecular formula C43H35BF2N2O4 and a molecular weight of 692.57 g/mol. Its IUPAC name is diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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-6,10-diphenyl-4,12-bis[(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 CID57385982
Molecular FormulaC43H35BF2N2O4
Molecular Weight692.57 g/mol
Exact Mass692.27
IUPAC Namediethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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=C/c4ccccc4)n3[B-](F)(F)[N+]2=C1/C=C/c1ccccc1
InChIInChI=1S/C43H35BF2N2O4/c1-3-51-42(49)40-34(27-25-30-17-9-5-10-18-30)47-36(38(40)32-21-13-7-14-22-32)29-37-39(33-23-15-8-16-24-33)41(43(50)52-4-2)35(48(37)44(47,45)46)28-26-31-19-11-6-12-20-31/h5-29H,3-4H2,1-2H3/b27-25+,28-26+
InChIKeyMSLILHXJXACSDO-NBHCHVEOSA-N
XLogP9.28
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.57
LogP ≤ 59.28
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-6,10-diphenyl-4,12-bis[(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

Ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate
CID 2742174
Ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
Ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834276
Dibenzyl 2,2-difluoro-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
CID 168349987
Bis[3-(diethylamino)propyl] 1-phenyl-2,5-dipropylpyrrole-3,4-dicarboxylate
CID 408222
5-Methyl-1,2-diphenyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 9901102
Ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate
CID 122376233
Ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate
CID 155805960
Ethyl 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 155808445
Ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 10156182
1-(3-Fluorophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 10268111
1-(3-Fluorophenyl)-5-methyl-2-phenyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 10268112

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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-6,10-diphenyl-4,12-bis[(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 57385982) is diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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-6,10-diphenyl-4,12-bis[(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-6,10-diphenyl-4,12-bis[(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=C/c4ccccc4)n3[B-](F)(F)[N+]2=C1/C=C/c1ccccc1.
What is the InChIKey of diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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 MSLILHXJXACSDO-NBHCHVEOSA-N. The full InChI is InChI=1S/C43H35BF2N2O4/c1-3-51-42(49)40-34(27-25-30-17-9-5-10-18-30)47-36(38(40)32-21-13-7-14-22-32)29-37-39(33-23-15-8-16-24-33)41(43(50)52-4-2)35(48(37)44(47,45)46)28-26-31-19-11-6-12-20-31/h5-29H,3-4H2,1-2H3/b27-25+,28-26+.
What are the key properties of diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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-6,10-diphenyl-4,12-bis[(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 692.57 g/mol, XLogP of 9.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(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 57385982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).