2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid

C53H63F3Ir7N8O4P4S4 — CID 158582206

IUPAC2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.C[PH+](C)CC[PH+](C)C.C[PH+](C)c1ccccc1[PH+](C)C.O=C(O)c1cc(C(F)(F)F)ccn1.O=C(O)c1cnccn1.S=C([S-])c1ccccn1.S=C([S-])c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H12N2.C10H16P2.C7H4F3NO2.C6H5NS2.C6H16P2.C5H4N2O2.C5H4N2S2.7Ir/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-11(2)9-7-5-6-8-10(9)12(3)4;8-7(9,10)4-1-2-11-5(3-4)6(12)13;8-6(9)5-3-1-2-4-7-5;1-7(2)5-6-8(3)4;2*8-5(9)4-3-6-1-2-7-4;;;;;;;/h2-7,9-11H,1H3;5-8H,1-4H3;1-3H,(H,12,13);1-4H,(H,8,9);5-6H2,1-4H3;2*1-3H,(H,8,9);;;;;;;/q-2;;;;;;;;;;;;;/p+2
InChIKeyWPBXHRVPUORRFJ-UHFFFAOYSA-P
MW2530.82 g/mol
LogP10.97
Rot. Bonds10

About 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid

2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 158582206) has the molecular formula C53H63F3Ir7N8O4P4S4 and a molecular weight of 2530.82 g/mol. Its IUPAC name is 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID158582206
Molecular FormulaC53H63F3Ir7N8O4P4S4
Molecular Weight2530.82 g/mol
Exact Mass2535.02
IUPAC Name2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.C[PH+](C)CC[PH+](C)C.C[PH+](C)c1ccccc1[PH+](C)C.O=C(O)c1cc(C(F)(F)F)ccn1.O=C(O)c1cnccn1.S=C([S-])c1ccccn1.S=C([S-])c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H12N2.C10H16P2.C7H4F3NO2.C6H5NS2.C6H16P2.C5H4N2O2.C5H4N2S2.7Ir/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-11(2)9-7-5-6-8-10(9)12(3)4;8-7(9,10)4-1-2-11-5(3-4)6(12)13;8-6(9)5-3-1-2-4-7-5;1-7(2)5-6-8(3)4;2*8-5(9)4-3-6-1-2-7-4;;;;;;;/h2-7,9-11H,1H3;5-8H,1-4H3;1-3H,(H,12,13);1-4H,(H,8,9);5-6H2,1-4H3;2*1-3H,(H,8,9);;;;;;;/q-2;;;;;;;;;;;;;/p+2
InChIKeyWPBXHRVPUORRFJ-UHFFFAOYSA-P
XLogP10.97
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002530.82
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;heptakis(iridium);1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 157257545
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;octakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 159700709
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;undecakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 159832794
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dodecakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 159974990
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluoro-3-isocyanobenzene-6-id-1-yl)pyridine;decakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 160012728
bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
CID 160013837
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;decakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(3-isocyanobenzene-6-id-1-yl)pyridine;1-methyl-3-phenyl-2H-imidazol-2-ide;3-phenyl-1,2-dihydrobenzimidazol-2-ide;pyridine-2-carboxylic acid
CID 161001502
6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;2-(2,4-difluorobenzene-6-id-1-yl)-3-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2,4-difluoro-1-phenylbenzene-6-ide;1-fluoro-2-isocyano-4-phenylbenzene-5-ide;decakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1-isocyano-3-phenylbenzene-4-ide;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine-2-carboxylic acid
CID 157479281
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;hexakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;bis(2-phenylpyridine);pyridine-2-carboxylic acid
CID 157614363
1-[2,4-difluoro-5-(3-methyl-2H-imidazol-2-id-1-yl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-2-ide;1,3-di(phenyl)-2H-imidazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-[2-(3-methyl-2H-imidazol-2-id-1-yl)phenyl]-2H-imidazol-2-ide;1-methyl-3-(3-phenylbenzene-2-id-1-yl)-2H-imidazol-2-ide;1-methyl-3-(phosphinin-1-ium-2-yl)-2H-imidazol-2-ide;bis(2-phenylpyridine);pyridine-2,6-dicarboxylic acid;bis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine)
CID 158416596
6-ethylpyrazine-2-carboxylic acid;6-ethylpyridine-2-carbodithioate;6-(fluoromethyl)-4-methylpyridine-2-carboxylic acid;6-(fluoromethyl)pyridine-2-carbothioate;6-(fluoromethyl)pyridine-2-carbothioic O-acid;pentakis(iridium);6-propylpyridine-2-carbodithioate;rhodium
CID 158491946
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenylpyridine;pyridine-2-carboxylic acid
CID 159402012

Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 158582206) is 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.C[PH+](C)CC[PH+](C)C.C[PH+](C)c1ccccc1[PH+](C)C.O=C(O)c1cc(C(F)(F)F)ccn1.O=C(O)c1cnccn1.S=C([S-])c1ccccn1.S=C([S-])c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is WPBXHRVPUORRFJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H12N2.C10H16P2.C7H4F3NO2.C6H5NS2.C6H16P2.C5H4N2O2.C5H4N2S2.7Ir/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-11(2)9-7-5-6-8-10(9)12(3)4;8-7(9,10)4-1-2-11-5(3-4)6(12)13;8-6(9)5-3-1-2-4-7-5;1-7(2)5-6-8(3)4;2*8-5(9)4-3-6-1-2-7-4;;;;;;;/h2-7,9-11H,1H3;5-8H,1-4H3;1-3H,(H,12,13);1-4H,(H,8,9);5-6H2,1-4H3;2*1-3H,(H,8,9);;;;;;;/q-2;;;;;;;;;;;;;/p+2.
What are the key properties of 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid?
2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 2530.82 g/mol, XLogP of 10.97, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphaniumylethyl(dimethyl)phosphanium;(2-dimethylphosphaniumylphenyl)-dimethylphosphanium;heptakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;pyrazine-2-carbodithioate;pyrazine-2-carboxylic acid;pyridine-2-carbodithioate;4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158582206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).