5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium

C51H51F9IrN12-6 — CID 166503767

IUPAC5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium
SMILESCN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)ncc21.[Ir]
InChIInChI=1S/3C17H17F3N4.Ir/c1-16(2,3)13-9-21-14-15(22-13)24(10-23(14)4)12-7-5-11(6-8-12)17(18,19)20;2*1-16(2,3)15-21-9-13-14(22-15)24(10-23(13)4)12-7-5-11(6-8-12)17(18,19)20;/h3*5-7,9-10H,1-4H3;/q3*-2;
InChIKeyXIKPUQRBPYAIJZ-UHFFFAOYSA-N
MW1195.25 g/mol
LogP12.90
Rot. Bonds3

About 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium

5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium (PubChem CID 166503767) has the molecular formula C51H51F9IrN12-6 and a molecular weight of 1195.25 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium
PubChem CID166503767
Molecular FormulaC51H51F9IrN12-6
Molecular Weight1195.25 g/mol
Exact Mass1195.39
IUPAC Name5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium
SMILESCN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)ncc21.[Ir]
InChIInChI=1S/3C17H17F3N4.Ir/c1-16(2,3)13-9-21-14-15(22-13)24(10-23(14)4)12-7-5-11(6-8-12)17(18,19)20;2*1-16(2,3)15-21-9-13-14(22-15)24(10-23(13)4)12-7-5-11(6-8-12)17(18,19)20;/h3*5-7,9-10H,1-4H3;/q3*-2;
InChIKeyXIKPUQRBPYAIJZ-UHFFFAOYSA-N
XLogP12.90
TPSA96.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.25
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium?
The IUPAC name of 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium (CID 166503767) is 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium.
What is the SMILES notation for 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium?
The canonical SMILES for 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium is CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]cc(C(F)(F)F)cc2)c2nc(C(C)(C)C)ncc21.[Ir].
What is the InChIKey of 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium?
The InChIKey is XIKPUQRBPYAIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H17F3N4.Ir/c1-16(2,3)13-9-21-14-15(22-13)24(10-23(14)4)12-7-5-11(6-8-12)17(18,19)20;2*1-16(2,3)15-21-9-13-14(22-15)24(10-23(13)4)12-7-5-11(6-8-12)17(18,19)20;/h3*5-7,9-10H,1-4H3;/q3*-2;.
What are the key properties of 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium?
5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium has a molecular weight of 1195.25 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium is sourced from PubChem (CID 166503767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).