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

C57H54IrN4O2-2 — CID 176752075

IUPAC2-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
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4nc(C(C)(C)C)oc4cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C42H38N3O2.C15H16N.Ir/c1-24(2)30-20-27(26-14-9-8-10-15-26)21-31(25(3)4)38(30)45-35-19-12-11-18-33(35)43-40(45)29-17-13-16-28-32-22-37-34(23-36(32)46-39(28)29)44-41(47-37)42(5,6)7;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-16,18-25H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyVDADMEKZLOSBKT-UHFFFAOYSA-N
MW1019.30 g/mol
LogP15.59
Rot. Bonds6

About 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

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 (PubChem CID 176752075) has the molecular formula C57H54IrN4O2-2 and a molecular weight of 1019.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID176752075
Molecular FormulaC57H54IrN4O2-2
Molecular Weight1019.30 g/mol
Exact Mass1019.39
IUPAC Name2-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
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4nc(C(C)(C)C)oc4cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C42H38N3O2.C15H16N.Ir/c1-24(2)30-20-27(26-14-9-8-10-15-26)21-31(25(3)4)38(30)45-35-19-12-11-18-33(35)43-40(45)29-17-13-16-28-32-22-37-34(23-36(32)46-39(28)29)44-41(47-37)42(5,6)7;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-16,18-25H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyVDADMEKZLOSBKT-UHFFFAOYSA-N
XLogP15.59
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.30
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 171461717
CID 171461717
CID 176617804
CID 176617804
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 177264559
CID 177264559
CID 176624392
CID 176624392
CID 176624390
CID 176624390
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
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
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 176823065
CID 176823065
CID 177270857
CID 177270857
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4nc(C(C)(C)C)oc4cc23)nc2ccccc21.[Ir].
What is the InChIKey of 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?
The InChIKey is VDADMEKZLOSBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N3O2.C15H16N.Ir/c1-24(2)30-20-27(26-14-9-8-10-15-26)21-31(25(3)4)38(30)45-35-19-12-11-18-33(35)43-40(45)29-17-13-16-28-32-22-37-34(23-36(32)46-39(28)29)44-41(47-37)42(5,6)7;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-16,18-25H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 1019.30 g/mol, XLogP of 15.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176752075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).