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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane

C₅₂H₃₉BClF₁₀Ir₃N₁₀O₂-2 — CID 161218107

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane (PubChem CID 161218107) has the molecular formula C₅₂H₃₉BClF₁₀Ir₃N₁₀O₂-2 and a molecular weight of 1648.85 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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane.

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane
• PubChem CID: 161218107
• Molecular Formula: C₅₂H₃₉BClF₁₀Ir₃N₁₀O₂-2
• Molecular Weight: 1648.85 g/mol
• Exact Mass: 1650.18
• 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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane
• SMILES: Cl[Ir+2].FC(F)(F)Oc1c[c-]c(-c2ccccn2)c(OC(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[CH2-]C1CCCCC1.[Ir].[Ir].c1cnn(B(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C13H6F6NO2.C12H5F2N2.C11H6F2N.C9H9BN6.C7H13.ClH.3Ir/c14-12(15,16)21-8-4-5-9(10-3-1-2-6-20-10)11(7-8)22-13(17,18)19;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;;;;/h1-4,6-7H;2-4,6-7H;1-4,6-7H;1-9H;7H,1-6H2;1H;;;/q3*-1;;-1;;;;+3/p-1
• InChIKey: LFPKVAXAARMILH-UHFFFAOYSA-M
• XLogP: 13.84
• TPSA: 114.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.85
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane?

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane (CID 161218107) 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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane.

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane?

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane is Cl[Ir+2].FC(F)(F)Oc1c[c-]c(-c2ccccn2)c(OC(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[CH2-]C1CCCCC1.[Ir].[Ir].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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane?

The InChIKey is LFPKVAXAARMILH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F6NO2.C12H5F2N2.C11H6F2N.C9H9BN6.C7H13.ClH.3Ir/c14-12(15,16)21-8-4-5-9(10-3-1-2-6-20-10)11(7-8)22-13(17,18)19;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;;;;/h1-4,6-7H;2-4,6-7H;1-4,6-7H;1-9H;7H,1-6H2;1H;;;/q3*-1;;-1;;;;+3/p-1.

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane?

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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane has a molecular weight of 1648.85 g/mol, XLogP of 13.84, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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;bis(iridium);methanidylcyclohexane;tri(pyrazol-1-yl)borane is sourced from PubChem (CID 161218107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161218107 — identifiers, structure, computed properties (public domain)

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