5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine

C45H34IrN4O-2 — CID 164826330

IUPAC5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)n(-c3ccccc3)c2n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C34H26N3O.C11H8N.Ir/c1-34(2,3)30-20-19-28-33(36-30)37(24-13-8-5-9-14-24)32(35-28)27-16-10-15-26-25-18-17-23(21-29(25)38-31(26)27)22-11-6-4-7-12-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17-21H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyMOXMATLNBJQQRP-UHFFFAOYSA-N
MW839.01 g/mol
LogP11.30
Rot. Bonds4

About 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine

5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine (PubChem CID 164826330) has the molecular formula C45H34IrN4O-2 and a molecular weight of 839.01 g/mol. Its IUPAC name is 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
PubChem CID164826330
Molecular FormulaC45H34IrN4O-2
Molecular Weight839.01 g/mol
Exact Mass839.24
IUPAC Name5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)n(-c3ccccc3)c2n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C34H26N3O.C11H8N.Ir/c1-34(2,3)30-20-19-28-33(36-30)37(24-13-8-5-9-14-24)32(35-28)27-16-10-15-26-25-18-17-23(21-29(25)38-31(26)27)22-11-6-4-7-12-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17-21H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyMOXMATLNBJQQRP-UHFFFAOYSA-N
XLogP11.30
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-3,5-diphenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825468
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-5-methyl-3-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826899
5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825646
iridium;2-phenylpyridine;trimethyl-[6-(3-phenylimidazo[4,5-b]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]germane
CID 164826362
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
[6-(4-tert-butyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]-trimethylsilane;iridium;2-phenylpyridine
CID 164824881
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824839
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-phenylimidazo[4,5-c]cinnoline;iridium;2-phenylpyridine
CID 164826269
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164827018
5-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164824626
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine
CID 164825816
iridium;2-phenylpyridine;trimethyl-[6-(7-phenylimidazo[4,5-e][1,2,4]triazin-6-yl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164825208

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine (CID 164826330) is 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine is CC(C)(C)c1ccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)n(-c3ccccc3)c2n1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
The InChIKey is MOXMATLNBJQQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N3O.C11H8N.Ir/c1-34(2,3)30-20-19-28-33(36-30)37(24-13-8-5-9-14-24)32(35-28)27-16-10-15-26-25-18-17-23(21-29(25)38-31(26)27)22-11-6-4-7-12-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17-21H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine has a molecular weight of 839.01 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164826330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).