boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)

C82H40BF38N3O3 — CID 173225189

IUPACboric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)
SMILESCc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Fc1ccc(F)c(-n2cccc2)c1.Fc1ccc(F)c(-n2cccc2)c1.Fc1ccc(F)c(-n2cccc2)c1.OB(O)O
InChIInChI=1S/4C13H4F8.3C10H7F2N.BH3O3/c4*1-3-2-4(7(15)10(18)6(3)14)5-8(16)11(19)13(21)12(20)9(5)17;3*11-8-3-4-9(12)10(7-8)13-5-1-2-6-13;2-1(3)4/h4*2H,1H3;3*1-7H;2-4H
InChIKeyFHZYTKMURNVJOZ-UHFFFAOYSA-N
MW1847.98 g/mol
LogP25.31
Rot. Bonds7

About boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)

boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene) (PubChem CID 173225189) has the molecular formula C82H40BF38N3O3 and a molecular weight of 1847.98 g/mol. Its IUPAC name is boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene).

Molecular Properties

Compound Nameboric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)
PubChem CID173225189
Molecular FormulaC82H40BF38N3O3
Molecular Weight1847.98 g/mol
Exact Mass1847.26
IUPAC Nameboric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)
SMILESCc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Fc1ccc(F)c(-n2cccc2)c1.Fc1ccc(F)c(-n2cccc2)c1.Fc1ccc(F)c(-n2cccc2)c1.OB(O)O
InChIInChI=1S/4C13H4F8.3C10H7F2N.BH3O3/c4*1-3-2-4(7(15)10(18)6(3)14)5-8(16)11(19)13(21)12(20)9(5)17;3*11-8-3-4-9(12)10(7-8)13-5-1-2-6-13;2-1(3)4/h4*2H,1H3;3*1-7H;2-4H
InChIKeyFHZYTKMURNVJOZ-UHFFFAOYSA-N
XLogP25.31
TPSA75.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001847.98
LogP ≤ 525.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2-deuterio-4,6-difluorophenyl)pyrrole
CID 175974049
1-(2,6-difluoro-3-methylphenyl)pyrrole
CID 82819434
N-[(4-fluorophenyl)methyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 16591996
1,2,3,4,5-pentafluoro-6-(2-fluoro-5-methylphenyl)benzene
CID 134617358
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
N-(4-fluoro-2-pyrrol-1-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75506187
9-(2,4-difluorophenyl)-1,2,3,4-tetrafluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene
CID 87457689
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrole
CID 171371245
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
1-(2,5-difluorophenyl)-5-methylpyridin-2-one
CID 11956884
1-[2-(2,3-difluorophenyl)-4-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 157170971
4-amino-2-(2,5-difluorophenyl)isoindole-1,3-dione
CID 28773083

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)?
The IUPAC name of boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene) (CID 173225189) is boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene).
What is the SMILES notation for boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)?
The canonical SMILES for boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene) is Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Cc1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.Fc1ccc(F)c(-n2cccc2)c1.Fc1ccc(F)c(-n2cccc2)c1.Fc1ccc(F)c(-n2cccc2)c1.OB(O)O.
What is the InChIKey of boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)?
The InChIKey is FHZYTKMURNVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H4F8.3C10H7F2N.BH3O3/c4*1-3-2-4(7(15)10(18)6(3)14)5-8(16)11(19)13(21)12(20)9(5)17;3*11-8-3-4-9(12)10(7-8)13-5-1-2-6-13;2-1(3)4/h4*2H,1H3;3*1-7H;2-4H.
What are the key properties of boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene)?
boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene) has a molecular weight of 1847.98 g/mol, XLogP of 25.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(1-(2,5-difluorophenyl)pyrrole);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluoro-5-methylphenyl)benzene) is sourced from PubChem (CID 173225189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).