2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate

C118H93ClF21Ir6N12O7P2S-6 — CID 157263498

About 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate

2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate (PubChem CID 157263498) has the molecular formula C118H93ClF21Ir6N12O7P2S-6 and a molecular weight of 3472.85 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate
• PubChem CID: 157263498
• Molecular Formula: C118H93ClF21Ir6N12O7P2S-6
• Molecular Weight: 3472.85 g/mol
• Exact Mass: 3475.36
• IUPAC Name: 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate
• SMILES: CCO[PH+](OCC)OCC.Cl[Ir+2].FC(F)(F)Oc1c[c-]c(-c2ccccn2)c(OC(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[C-]#N.[CH2-]C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[N-]=C=S.c1ccc(-c2ccn[n-]2)nc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15P.C13H6F6NO2.C13H6F6N.C12H7F3N.3C11H6F2N.C8H6N3.C7H13.C6H5NO2.C6H16O3P.CNS.CN.ClH.6Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(15,16)21-8-4-5-9(10-3-1-2-6-20-10)11(7-8)22-13(17,18)19;14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*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;1-7-5-3-2-4-6-7;8-6(9)5-3-1-2-4-7-5;1-4-7-10(8-5-2)9-6-3;2-1-3;1-2;;;;;;;/h1-15H;1-4,6-7H;1-4,6-7H;1-4,6-8H;3*1-4,6-7H;1-6H;7H,1-6H2;1-4H,(H,8,9);10H,4-6H2,1-3H3;;;1H;;;;;;/q;8*-1;;+1;2*-1;;;;;;;+3
• InChIKey: WYEFDVCDPLZRGA-UHFFFAOYSA-N
• XLogP: 31.92
• TPSA: 259.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3472.85
LogP ≤ 5	31.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate?

The IUPAC name of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate (CID 157263498) is 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate.

What is the SMILES notation for 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate?

The canonical SMILES for 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate is CCO[PH+](OCC)OCC.Cl[Ir+2].FC(F)(F)Oc1c[c-]c(-c2ccccn2)c(OC(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[C-]#N.[CH2-]C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[N-]=C=S.c1ccc(-c2ccn[n-]2)nc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate?

The InChIKey is WYEFDVCDPLZRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C13H6F6NO2.C13H6F6N.C12H7F3N.3C11H6F2N.C8H6N3.C7H13.C6H5NO2.C6H16O3P.CNS.CN.ClH.6Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(15,16)21-8-4-5-9(10-3-1-2-6-20-10)11(7-8)22-13(17,18)19;14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*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;1-7-5-3-2-4-6-7;8-6(9)5-3-1-2-4-7-5;1-4-7-10(8-5-2)9-6-3;2-1-3;1-2;;;;;;;/h1-15H;1-4,6-7H;1-4,6-7H;1-4,6-8H;3*1-4,6-7H;1-6H;7H,1-6H2;1-4H,(H,8,9);10H,4-6H2,1-3H3;;;1H;;;;;;/q;8*-1;;+1;2*-1;;;;;;;+3.

What are the key properties of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate?

2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate has a molecular weight of 3472.85 g/mol, XLogP of 31.92, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;chloroiridium(2+);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);methanidylcyclohexane;2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;cyanide;isothiocyanate is sourced from PubChem (CID 157263498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).