5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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

C51H45BF13N2O4+ — CID 154692888

IUPAC5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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
SMILESCC1=C(C(=O)OCC(F)(F)C(C)(F)C(C)(F)F)C(C)=[N+]2B(F)n3c(C)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(C)c3C(c3c(C)cc(-c4cc(C5=CC=CCC5)cc(-c5ccccc5)c4)cc3C)=C12
InChIInChI=1S/C51H45BF13N2O4/c1-26-19-34(37-22-35(32-15-11-9-12-16-32)21-36(23-37)33-17-13-10-14-18-33)20-27(2)38(26)41-42-28(3)39(44(68)70-24-48(56,57)46(7,53)47(8,54)55)30(5)66(42)52(65)67-31(6)40(29(4)43(41)67)45(69)71-25-49(58,59)50(60,61)51(62,63)64/h9-13,15-17,19-23H,14,18,24-25H2,1-8H3/q+1
InChIKeyHMENZNKHRLKBNG-UHFFFAOYSA-N
MW1007.72 g/mol
LogP13.72
Rot. Bonds13

About 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 154692888) has the molecular formula C51H45BF13N2O4+ and a molecular weight of 1007.72 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 CID154692888
Molecular FormulaC51H45BF13N2O4+
Molecular Weight1007.72 g/mol
Exact Mass1007.33
IUPAC Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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
SMILESCC1=C(C(=O)OCC(F)(F)C(C)(F)C(C)(F)F)C(C)=[N+]2B(F)n3c(C)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(C)c3C(c3c(C)cc(-c4cc(C5=CC=CCC5)cc(-c5ccccc5)c4)cc3C)=C12
InChIInChI=1S/C51H45BF13N2O4/c1-26-19-34(37-22-35(32-15-11-9-12-16-32)21-36(23-37)33-17-13-10-14-18-33)20-27(2)38(26)41-42-28(3)39(44(68)70-24-48(56,57)46(7,53)47(8,54)55)30(5)66(42)52(65)67-31(6)40(29(4)43(41)67)45(69)71-25-49(58,59)50(60,61)51(62,63)64/h9-13,15-17,19-23H,14,18,24-25H2,1-8H3/q+1
InChIKeyHMENZNKHRLKBNG-UHFFFAOYSA-N
XLogP13.72
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.72
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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

Methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
CID 57392687
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 5-benzyl-4-(4-fluorophenyl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 155808445
Methyl 1-benzyl-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 60006171
Ethyl 6-(difluoromethyl)-5-[fluoro(naphthalen-2-yl)methyl]-4-phenyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 60110667
Methyl 1-[(4-cyanophenyl)methyl]-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
CID 69789127
Methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 69791027
Ethyl 1-(cyclohexylmethyl)-2-methyl-5-[4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 117702952
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
benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate
CID 155711149
CID 155711171
CID 155711171
Dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene-5,11-dicarboxylate
CID 155711177

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 154692888) is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 CC1=C(C(=O)OCC(F)(F)C(C)(F)C(C)(F)F)C(C)=[N+]2B(F)n3c(C)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(C)c3C(c3c(C)cc(-c4cc(C5=CC=CCC5)cc(-c5ccccc5)c4)cc3C)=C12.
What is the InChIKey of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 HMENZNKHRLKBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BF13N2O4/c1-26-19-34(37-22-35(32-15-11-9-12-16-32)21-36(23-37)33-17-13-10-14-18-33)20-27(2)38(26)41-42-28(3)39(44(68)70-24-48(56,57)46(7,53)47(8,54)55)30(5)66(42)52(65)67-31(6)40(29(4)43(41)67)45(69)71-25-49(58,59)50(60,61)51(62,63)64/h9-13,15-17,19-23H,14,18,24-25H2,1-8H3/q+1.
What are the key properties of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 11-O-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 1007.72 g/mol, XLogP of 13.72, 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-(2,2,3,4,4-pentafluoro-3-methylpentyl) 8-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-2,6-dimethylphenyl]-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 154692888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).