2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate

C103H82F7Ir5N10O6PS-6 — CID 159851079

About 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate

2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate (PubChem CID 159851079) has the molecular formula C103H82F7Ir5N10O6PS-6 and a molecular weight of 2712.96 g/mol. Its IUPAC name is 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate.

Molecular Properties

• Compound Name: 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate
• PubChem CID: 159851079
• Molecular Formula: C103H82F7Ir5N10O6PS-6
• Molecular Weight: 2712.96 g/mol
• Exact Mass: 2715.39
• IUPAC Name: 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate
• SMILES: CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.Cc1cc(C(F)(F)F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[N-]=C=S.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.c1ccc(-c2ccn[n-]2)nc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15P.C15H10NO.C15H16NO.C13H9F3N.2C11H6F2N.C8H6N3.C6H5NO2.C5H8O2.CNS.5Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2-1-3;;;;;/h1-15H;1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;2-5,7-8H,1H3;2*1-4,6-7H;1-6H;1-4H,(H,8,9);3,6H,1-2H3;;;;;;/q;6*-1;;;-1;;;;;/p+1
• InChIKey: XIRCQTQYBQZIPE-UHFFFAOYSA-O
• XLogP: 23.81
• TPSA: 236.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2712.96
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate?

The IUPAC name of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate (CID 159851079) is 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate.

What is the SMILES notation for 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate?

The canonical SMILES for 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate is CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.Cc1cc(C(F)(F)F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[N-]=C=S.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.c1ccc(-c2ccn[n-]2)nc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate?

The InChIKey is XIRCQTQYBQZIPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15P.C15H10NO.C15H16NO.C13H9F3N.2C11H6F2N.C8H6N3.C6H5NO2.C5H8O2.CNS.5Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2-1-3;;;;;/h1-15H;1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;2-5,7-8H,1H3;2*1-4,6-7H;1-6H;1-4H,(H,8,9);3,6H,1-2H3;;;;;;/q;6*-1;;;-1;;;;;/p+1.

What are the key properties of 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate?

2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate has a molecular weight of 2712.96 g/mol, XLogP of 23.81, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxybenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-phenyl-2-phenyl-1,3-oxazole;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triphenylphosphanium;isothiocyanate is sourced from PubChem (CID 159851079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).