4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

C59H53IrN3O-2 — CID 176583831

IUPAC4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c(-c2ccccc2)ccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir]
InChIInChI=1S/C44H37N2O.C15H16N.Ir/c1-27(2)37-25-32(30-15-8-6-9-16-30)26-38(28(3)4)41(37)46-40-22-13-12-21-39(40)45-44(46)36-20-14-19-34-35-24-23-33(31-17-10-7-11-18-31)29(5)42(35)47-43(34)36;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-19,21-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyDQEGHSUKKYYYNW-YLSPSJLGSA-N
MW1015.33 g/mol
LogP16.13
Rot. Bonds8

About 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (PubChem CID 176583831) has the molecular formula C59H53IrN3O-2 and a molecular weight of 1015.33 g/mol. Its IUPAC name is 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

Molecular Properties

Compound Name4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
PubChem CID176583831
Molecular FormulaC59H53IrN3O-2
Molecular Weight1015.33 g/mol
Exact Mass1015.40
IUPAC Name4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c(-c2ccccc2)ccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir]
InChIInChI=1S/C44H37N2O.C15H16N.Ir/c1-27(2)37-25-32(30-15-8-6-9-16-30)26-38(28(3)4)41(37)46-40-22-13-12-21-39(40)45-44(46)36-20-14-19-34-35-24-23-33(31-17-10-7-11-18-31)29(5)42(35)47-43(34)36;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-19,21-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyDQEGHSUKKYYYNW-YLSPSJLGSA-N
XLogP16.13
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.33
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583648
CID 176624390
CID 176624390
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 171461717
CID 171461717
CID 176823065
CID 176823065
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
CID 176624392
CID 176624392
4-tert-butyl-2-(3-tert-butyl-4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583628
CID 176617804
CID 176617804
4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941238
iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 168844914

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The IUPAC name of 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (CID 176583831) is 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.
What is the SMILES notation for 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The canonical SMILES for 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c(-c2ccccc2)ccc2c1oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir].
What is the InChIKey of 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The InChIKey is DQEGHSUKKYYYNW-YLSPSJLGSA-N. The full InChI is InChI=1S/C44H37N2O.C15H16N.Ir/c1-27(2)37-25-32(30-15-8-6-9-16-30)26-38(28(3)4)41(37)46-40-22-13-12-21-39(40)45-44(46)36-20-14-19-34-35-24-23-33(31-17-10-7-11-18-31)29(5)42(35)47-43(34)36;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-19,21-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole has a molecular weight of 1015.33 g/mol, XLogP of 16.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is sourced from PubChem (CID 176583831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).