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

C53H48FIrN3O-2 — CID 170537727

IUPAC1-[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
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cc(-c3ccccc3)cc2C([2H])(C)C)c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C38H33N2O.C15H15FN.Ir/c1-23(2)30-21-27(26-13-7-6-8-14-26)22-31(24(3)4)36(30)40-33-17-11-10-16-32(33)39-38(40)29-20-19-25(5)35-28-15-9-12-18-34(28)41-37(29)35;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h6-19,21-24H,1-5H3;4,6-10H,1-3H3;/q2*-1;/i5D3,23D,24D;;
InChIKeyLRQDBKUWMHCRFU-JSIVDQNVSA-N
MW959.23 g/mol
LogP14.60
Rot. Bonds7

About 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

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 (PubChem CID 170537727) has the molecular formula C53H48FIrN3O-2 and a molecular weight of 959.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170537727
Molecular FormulaC53H48FIrN3O-2
Molecular Weight959.23 g/mol
Exact Mass959.37
IUPAC Name1-[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
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cc(-c3ccccc3)cc2C([2H])(C)C)c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C38H33N2O.C15H15FN.Ir/c1-23(2)30-21-27(26-13-7-6-8-14-26)22-31(24(3)4)36(30)40-33-17-11-10-16-32(33)39-38(40)29-20-19-25(5)35-28-15-9-12-18-34(28)41-37(29)35;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h6-19,21-24H,1-5H3;4,6-10H,1-3H3;/q2*-1;/i5D3,23D,24D;;
InChIKeyLRQDBKUWMHCRFU-JSIVDQNVSA-N
XLogP14.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.23
LogP ≤ 514.60
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

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
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
CID 177303184
CID 177303184
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
CID 170537702
CID 176823231
CID 176823231
CID 176724428
CID 176724428
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
1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537621
CID 176823412
CID 176823412
1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 167388009
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879
CID 171461750
CID 171461750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C([2H])(C)C)cc(-c3ccccc3)cc2C([2H])(C)C)c2oc3ccccc3c12.[Ir].
What is the InChIKey of 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?
The InChIKey is LRQDBKUWMHCRFU-JSIVDQNVSA-N. The full InChI is InChI=1S/C38H33N2O.C15H15FN.Ir/c1-23(2)30-21-27(26-13-7-6-8-14-26)22-31(24(3)4)36(30)40-33-17-11-10-16-32(33)39-38(40)29-20-19-25(5)35-28-15-9-12-18-34(28)41-37(29)35;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h6-19,21-24H,1-5H3;4,6-10H,1-3H3;/q2*-1;/i5D3,23D,24D;;.
What are the key properties of 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?
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 has a molecular weight of 959.23 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170537727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).