2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C65H70FIrN5OSi-2 — CID 170546335

IUPAC2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESC[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1ccc(-c2cc(-c3[c-]ccc4c3oc3cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C51H55N4O.C14H15FNSi.Ir/c1-30-25-34(33-21-23-51(10,11)24-22-33)15-18-37(30)35-16-19-38(31(2)26-35)42-28-43(52-29-32(42)3)41-14-12-13-40-39-20-17-36(27-44(39)56-45(40)41)46-53-47(49(4,5)6)55-48(54-46)50(7,8)9;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h12-13,15-20,25-29,33H,21-24H2,1-11H3;4,6-10H,1-3H3;/q2*-1;/i1D3,2D3,3D3,18D,33D;;
InChIKeyCKQGWKCFHALLEL-DRUMORAHSA-N
MW1187.68 g/mol
LogP17.07
Rot. Bonds10

About 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 170546335) has the molecular formula C65H70FIrN5OSi-2 and a molecular weight of 1187.68 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID170546335
Molecular FormulaC65H70FIrN5OSi-2
Molecular Weight1187.68 g/mol
Exact Mass1187.57
IUPAC Name2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESC[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1ccc(-c2cc(-c3[c-]ccc4c3oc3cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C51H55N4O.C14H15FNSi.Ir/c1-30-25-34(33-21-23-51(10,11)24-22-33)15-18-37(30)35-16-19-38(31(2)26-35)42-28-43(52-29-32(42)3)41-14-12-13-40-39-20-17-36(27-44(39)56-45(40)41)46-53-47(49(4,5)6)55-48(54-46)50(7,8)9;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h12-13,15-20,25-29,33H,21-24H2,1-11H3;4,6-10H,1-3H3;/q2*-1;/i1D3,2D3,3D3,18D,33D;;
InChIKeyCKQGWKCFHALLEL-DRUMORAHSA-N
XLogP17.07
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.68
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium with MolForge

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Related Compounds

5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452860
5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176583917
4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 176583968
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452850
2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452918
6-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 169301537
6-[4-[2-deuterio-4-(4-deuterio-1,1-dimethylgerminan-4-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802804
4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 169301517
CID 162452652
CID 162452652
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168730306
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 162452596
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537726

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 170546335) is 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1ccc(-c2cc(-c3[c-]ccc4c3oc3cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)ccc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir].
What is the InChIKey of 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is CKQGWKCFHALLEL-DRUMORAHSA-N. The full InChI is InChI=1S/C51H55N4O.C14H15FNSi.Ir/c1-30-25-34(33-21-23-51(10,11)24-22-33)15-18-37(30)35-16-19-38(31(2)26-35)42-28-43(52-29-32(42)3)41-14-12-13-40-39-20-17-36(27-44(39)56-45(40)41)46-53-47(49(4,5)6)55-48(54-46)50(7,8)9;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h12-13,15-20,25-29,33H,21-24H2,1-11H3;4,6-10H,1-3H3;/q2*-1;/i1D3,2D3,3D3,18D,33D;;.
What are the key properties of 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1187.68 g/mol, XLogP of 17.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[6-[4-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]-1,3,5-triazine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 170546335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).