2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate

C₁₀₂H₈₄BClF₁₇Ir₅N₁₄O₅P₂S-4 — CID 158913861

About 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate

2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate (PubChem CID 158913861) has the molecular formula C₁₀₂H₈₄BClF₁₇Ir₅N₁₄O₅P₂S-4 and a molecular weight of 3010.22 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate
• PubChem CID: 158913861
• Molecular Formula: C₁₀₂H₈₄BClF₁₇Ir₅N₁₄O₅P₂S-4
• Molecular Weight: 3010.22 g/mol
• Exact Mass: 3012.36
• IUPAC Name: 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;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)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#N.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[CH2-]C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[N-]=C=S.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1cnn(B(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C18H15P.C13H6F6NO2.C12H6F4N.C12H7F3N.C12H5F2N2.C11H6F2N.C9H9BN6.C7H13.C6H16O3P.CNS.CN.ClH.5Ir/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;13-10-7-8(12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-7-5-3-2-4-6-7;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;2-4,6-7H;1-4,6-7H;1-9H;7H,1-6H2;10H,4-6H2,1-3H3;;;1H;;;;;/q;5*-1;;-1;+1;2*-1;;;;;;+3
• InChIKey: SVXFZLOMUVAVOA-UHFFFAOYSA-N
• XLogP: 27.10
• TPSA: 214.51 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3010.22
LogP ≤ 5	27.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate?

The IUPAC name of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate (CID 158913861) is 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate.

What is the SMILES notation for 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate?

The canonical SMILES for 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;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)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#N.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[CH2-]C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[N-]=C=S.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1cnn(B(n2cccn2)n2cccn2)c1.

What is the InChIKey of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate?

The InChIKey is SVXFZLOMUVAVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C13H6F6NO2.C12H6F4N.C12H7F3N.C12H5F2N2.C11H6F2N.C9H9BN6.C7H13.C6H16O3P.CNS.CN.ClH.5Ir/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;13-10-7-8(12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-7-5-3-2-4-6-7;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;2-4,6-7H;1-4,6-7H;1-9H;7H,1-6H2;10H,4-6H2,1-3H3;;;1H;;;;;/q;5*-1;;-1;+1;2*-1;;;;;;+3.

What are the key properties of 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate?

2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate has a molecular weight of 3010.22 g/mol, XLogP of 27.10, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);methanidylcyclohexane;triethoxyphosphanium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;triphenylphosphanium;tri(pyrazol-1-yl)borane;cyanide;isothiocyanate is sourced from PubChem (CID 158913861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158913861 — identifiers, structure, computed properties (public domain)

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