5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate

C51H42BF14N2O4+ — CID 154692914

IUPAC5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
SMILESC=CC(F)(C(F)(F)F)C(F)(F)COC(=O)C1=C(C)C2=C(C3=C(C)C=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)CC3C)c3c(C)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(C)n3B(F)[N+]2=C1C
InChIInChI=1S/C51H42BF14N2O4/c1-8-46(53,50(60,61)62)47(54,55)24-71-44(69)39-28(4)42-41(43-29(5)40(31(7)68(43)52(66)67(42)30(39)6)45(70)72-25-48(56,57)49(58,59)51(63,64)65)38-26(2)19-34(20-27(38)3)37-22-35(32-15-11-9-12-16-32)21-36(23-37)33-17-13-10-14-18-33/h8-19,21-23,27H,1,20,24-25H2,2-7H3/q+1
InChIKeyINDFDVSIXQPYDY-UHFFFAOYSA-N
MW1023.69 g/mol
LogP13.83
Rot. Bonds13

About 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate (PubChem CID 154692914) has the molecular formula C51H42BF14N2O4+ and a molecular weight of 1023.69 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
PubChem CID154692914
Molecular FormulaC51H42BF14N2O4+
Molecular Weight1023.69 g/mol
Exact Mass1023.30
IUPAC Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
SMILESC=CC(F)(C(F)(F)F)C(F)(F)COC(=O)C1=C(C)C2=C(C3=C(C)C=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)CC3C)c3c(C)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(C)n3B(F)[N+]2=C1C
InChIInChI=1S/C51H42BF14N2O4/c1-8-46(53,50(60,61)62)47(54,55)24-71-44(69)39-28(4)42-41(43-29(5)40(31(7)68(43)52(66)67(42)30(39)6)45(70)72-25-48(56,57)49(58,59)51(63,64)65)38-26(2)19-34(20-27(38)3)37-22-35(32-15-11-9-12-16-32)21-36(23-37)33-17-13-10-14-18-33/h8-19,21-23,27H,1,20,24-25H2,2-7H3/q+1
InChIKeyINDFDVSIXQPYDY-UHFFFAOYSA-N
XLogP13.83
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.69
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[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 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
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 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate
CID 2740823
Ethyl 5-(4-fluorophenyl)-4-phenyl-1-(2-phenylethyl)-2-propan-2-ylpyrrole-3-carboxylate
CID 11597696
Ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14369138
methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 15817691
Ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate
CID 18723615
Ethyl 1-benzyl-2-(4-fluorophenyl)-4-phenyl-5-propan-2-ylpyrrole-3-carboxylate
CID 57543481
Ethyl 1-benzyl-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 57543482
Ethyl 4-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 60006264

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate (CID 154692914) is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate is C=CC(F)(C(F)(F)F)C(F)(F)COC(=O)C1=C(C)C2=C(C3=C(C)C=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)CC3C)c3c(C)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(C)n3B(F)[N+]2=C1C.
What is the InChIKey of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The InChIKey is INDFDVSIXQPYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BF14N2O4/c1-8-46(53,50(60,61)62)47(54,55)24-71-44(69)39-28(4)42-41(43-29(5)40(31(7)68(43)52(66)67(42)30(39)6)45(70)72-25-48(56,57)49(58,59)51(63,64)65)38-26(2)19-34(20-27(38)3)37-22-35(32-15-11-9-12-16-32)21-36(23-37)33-17-13-10-14-18-33/h8-19,21-23,27H,1,20,24-25H2,2-7H3/q+1.
What are the key properties of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate has a molecular weight of 1023.69 g/mol, XLogP of 13.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-[2,2,3-trifluoro-3-(trifluoromethyl)pent-4-enyl] 8-[4-(3,5-diphenylphenyl)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-2-fluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate is sourced from PubChem (CID 154692914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).