bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

C49H57Br2F3N4O8 — CID 176540447

IUPACbis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
SMILESCC(=O)C(Br)Br.CC(C)(C)C(C)(C)COc1ccc(-c2ccc(C=O)cn2)cc1.CC(C)(C)CC(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.O=C=O.O=C=O
InChIInChI=1S/C24H28F3N3O.C20H25NO2.C3H4Br2O.2CO2/c1-22(2,3)14-23(4,5)15-31-18-9-6-16(7-10-18)19-11-8-17(12-28-19)21-29-13-20(30-21)24(25,26)27;1-19(2,3)20(4,5)14-23-17-9-7-16(8-10-17)18-11-6-15(13-22)12-21-18;1-2(6)3(4)5;2*2-1-3/h6-13H,14-15H2,1-5H3,(H,29,30);6-13H,14H2,1-5H3;3H,1H3;;
InChIKeySBIMOTLXYWVDIT-UHFFFAOYSA-N
MW1046.82 g/mol
LogP12.54
Rot. Bonds12

About bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine (PubChem CID 176540447) has the molecular formula C49H57Br2F3N4O8 and a molecular weight of 1046.82 g/mol. Its IUPAC name is bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine.

Molecular Properties

Compound Namebis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
PubChem CID176540447
Molecular FormulaC49H57Br2F3N4O8
Molecular Weight1046.82 g/mol
Exact Mass1044.25
IUPAC Namebis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
SMILESCC(=O)C(Br)Br.CC(C)(C)C(C)(C)COc1ccc(-c2ccc(C=O)cn2)cc1.CC(C)(C)CC(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.O=C=O.O=C=O
InChIInChI=1S/C24H28F3N3O.C20H25NO2.C3H4Br2O.2CO2/c1-22(2,3)14-23(4,5)15-31-18-9-6-16(7-10-18)19-11-8-17(12-28-19)21-29-13-20(30-21)24(25,26)27;1-19(2,3)20(4,5)14-23-17-9-7-16(8-10-17)18-11-6-15(13-22)12-21-18;1-2(6)3(4)5;2*2-1-3/h6-13H,14-15H2,1-5H3,(H,29,30);6-13H,14H2,1-5H3;3H,1H3;;
InChIKeySBIMOTLXYWVDIT-UHFFFAOYSA-N
XLogP12.54
TPSA175.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.82
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The IUPAC name of bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine (CID 176540447) is bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine.
What is the SMILES notation for bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The canonical SMILES for bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine is CC(=O)C(Br)Br.CC(C)(C)C(C)(C)COc1ccc(-c2ccc(C=O)cn2)cc1.CC(C)(C)CC(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
The InChIKey is SBIMOTLXYWVDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O.C20H25NO2.C3H4Br2O.2CO2/c1-22(2,3)14-23(4,5)15-31-18-9-6-16(7-10-18)19-11-8-17(12-28-19)21-29-13-20(30-21)24(25,26)27;1-19(2,3)20(4,5)14-23-17-9-7-16(8-10-17)18-11-6-15(13-22)12-21-18;1-2(6)3(4)5;2*2-1-3/h6-13H,14-15H2,1-5H3,(H,29,30);6-13H,14H2,1-5H3;3H,1H3;;.
What are the key properties of bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine?
bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine has a molecular weight of 1046.82 g/mol, XLogP of 12.54, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);1,1-dibromopropan-2-one;6-[4-(2,2,3,3-tetramethylbutoxy)phenyl]pyridine-3-carbaldehyde;2-[4-(2,2,4,4-tetramethylpentoxy)phenyl]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine is sourced from PubChem (CID 176540447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).