2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)

C92H72F13Ir5N14O18S6-5 — CID 162179353

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid) (PubChem CID 162179353) has the molecular formula C92H72F13Ir5N14O18S6-5 and a molecular weight of 3062.13 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid).

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)
• PubChem CID: 162179353
• Molecular Formula: C92H72F13Ir5N14O18S6-5
• Molecular Weight: 3062.13 g/mol
• Exact Mass: 3064.14
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)
• SMILES: CC(C)c1ccnc(-c2[c-]ccc(SOOC(F)(F)F)c2)c1.CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1cc(C)nc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C15H13F3NO2S.C13H6F6N.C13H11F2N2.C13H6N3.C12H8F2NO.C6H8N2O3S.4C5H5NO3S.5Ir/c1-10(2)11-6-7-19-14(9-11)12-4-3-5-13(8-12)22-21-20-15(16,17)18;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-4-3-5(2)8-6(7-4)12(9,10)11;4*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-10H,1-2H3;1-5,7H;3,5-8H,1-2H3;2-5,7-8H;2,4-7H,1H3;3H,1-2H3,(H,9,10,11);4*1-4H,(H,7,8,9);;;;;/q5*-1
• InChIKey: XEAWJVBNCBHXTJ-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 472.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3062.13
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid) (CID 162179353) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid).

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid) is CC(C)c1ccnc(-c2[c-]ccc(SOOC(F)(F)F)c2)c1.CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1cc(C)nc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)?

The InChIKey is XEAWJVBNCBHXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3NO2S.C13H6F6N.C13H11F2N2.C13H6N3.C12H8F2NO.C6H8N2O3S.4C5H5NO3S.5Ir/c1-10(2)11-6-7-19-14(9-11)12-4-3-5-13(8-12)22-21-20-15(16,17)18;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-4-3-5(2)8-6(7-4)12(9,10)11;4*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-10H,1-2H3;1-5,7H;3,5-8H,1-2H3;2-5,7-8H;2,4-7H,1H3;3H,1-2H3,(H,9,10,11);4*1-4H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid) has a molecular weight of 3062.13 g/mol, XLogP of 20.07, 16 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid) is sourced from PubChem (CID 162179353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).