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

C57H51IrN3O-2 — CID 176724438

IUPAC4-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
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3c4ccccc4ccc3c12.[Ir]
InChIInChI=1S/C42H35N2O.C15H16N.Ir/c1-25(2)34-23-30(28-13-7-6-8-14-28)24-35(26(3)4)39(34)44-37-18-12-11-17-36(37)43-42(44)33-21-19-27(5)38-32-22-20-29-15-9-10-16-31(29)40(32)45-41(33)38;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-20,22-26H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyHDEQJHLIYNWMMH-YLSPSJLGSA-N
MW989.29 g/mol
LogP15.61
Rot. Bonds7

About 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

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 (PubChem CID 176724438) has the molecular formula C57H51IrN3O-2 and a molecular weight of 989.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID176724438
Molecular FormulaC57H51IrN3O-2
Molecular Weight989.29 g/mol
Exact Mass989.39
IUPAC Name4-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
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3c4ccccc4ccc3c12.[Ir]
InChIInChI=1S/C42H35N2O.C15H16N.Ir/c1-25(2)34-23-30(28-13-7-6-8-14-28)24-35(26(3)4)39(34)44-37-18-12-11-17-36(37)43-42(44)33-21-19-27(5)38-32-22-20-29-15-9-10-16-31(29)40(32)45-41(33)38;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-20,22-26H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyHDEQJHLIYNWMMH-YLSPSJLGSA-N
XLogP15.61
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.29
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 176823231
CID 176823231
CID 176823191
CID 176823191
CID 176724428
CID 176724428
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
CID 177303184
CID 177303184
CID 171461717
CID 171461717
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537727
CID 176823412
CID 176823412
CID 176823065
CID 176823065
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
CID 176624392
CID 176624392
CID 177303095
CID 177303095

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-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3c4ccccc4ccc3c12.[Ir].
What is the InChIKey of 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?
The InChIKey is HDEQJHLIYNWMMH-YLSPSJLGSA-N. The full InChI is InChI=1S/C42H35N2O.C15H16N.Ir/c1-25(2)34-23-30(28-13-7-6-8-14-28)24-35(26(3)4)39(34)44-37-18-12-11-17-36(37)43-42(44)33-21-19-27(5)38-32-22-20-29-15-9-10-16-31(29)40(32)45-41(33)38;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-20,22-26H,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-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole?
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 has a molecular weight of 989.29 g/mol, XLogP of 15.61, 7 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-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole is sourced from PubChem (CID 176724438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).