2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium

C59H55IrN7O2-2 — CID 176652018

IUPAC2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4oc(C(C)(C)C)nc4cc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1n[c-]c(-c2nccc(C(C)(C)C)n2)cn1.[Ir]
InChIInChI=1S/C46H40N3O2.C13H15N4.Ir/c1-26(2)34-22-30(28-14-9-8-10-15-28)23-35(27(3)4)41(34)49-42-31-17-12-11-16-29(31)20-21-37(42)47-44(49)33-19-13-18-32-36-24-38-40(25-39(36)50-43(32)33)51-45(48-38)46(5,6)7;1-9-15-7-10(8-16-9)12-14-6-5-11(17-12)13(2,3)4;/h8-18,20-27H,1-7H3;5-7H,1-4H3;/q2*-1;/i;1D3;
InChIKeyPTJPUVFMODCLST-ICMJTWPQSA-N
MW1089.37 g/mol
LogP15.23
Rot. Bonds7

About 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium

2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium (PubChem CID 176652018) has the molecular formula C59H55IrN7O2-2 and a molecular weight of 1089.37 g/mol. Its IUPAC name is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium.

Molecular Properties

Compound Name2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium
PubChem CID176652018
Molecular FormulaC59H55IrN7O2-2
Molecular Weight1089.37 g/mol
Exact Mass1089.42
IUPAC Name2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4oc(C(C)(C)C)nc4cc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1n[c-]c(-c2nccc(C(C)(C)C)n2)cn1.[Ir]
InChIInChI=1S/C46H40N3O2.C13H15N4.Ir/c1-26(2)34-22-30(28-14-9-8-10-15-28)23-35(27(3)4)41(34)49-42-31-17-12-11-16-29(31)20-21-37(42)47-44(49)33-19-13-18-32-36-24-38-40(25-39(36)50-43(32)33)51-45(48-38)46(5,6)7;1-9-15-7-10(8-16-9)12-14-6-5-11(17-12)13(2,3)4;/h8-18,20-27H,1-7H3;5-7H,1-4H3;/q2*-1;/i;1D3;
InChIKeyPTJPUVFMODCLST-ICMJTWPQSA-N
XLogP15.23
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.37
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium with MolForge

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Related Compounds

CID 177303221
CID 177303221
CID 176624428
CID 176624428
CID 176624397
CID 176624397
CID 176817504
CID 176817504
CID 176817408
CID 176817408
CID 177270857
CID 177270857
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 176624392
CID 176624392
CID 176817186
CID 176817186
CID 176817338
CID 176817338
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028
CID 176817375
CID 176817375

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium?
The IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium (CID 176652018) is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium.
What is the SMILES notation for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium?
The canonical SMILES for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4oc(C(C)(C)C)nc4cc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1n[c-]c(-c2nccc(C(C)(C)C)n2)cn1.[Ir].
What is the InChIKey of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium?
The InChIKey is PTJPUVFMODCLST-ICMJTWPQSA-N. The full InChI is InChI=1S/C46H40N3O2.C13H15N4.Ir/c1-26(2)34-22-30(28-14-9-8-10-15-28)23-35(27(3)4)41(34)49-42-31-17-12-11-16-29(31)20-21-37(42)47-44(49)33-19-13-18-32-36-24-38-40(25-39(36)50-43(32)33)51-45(48-38)46(5,6)7;1-9-15-7-10(8-16-9)12-14-6-5-11(17-12)13(2,3)4;/h8-18,20-27H,1-7H3;5-7H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium?
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium has a molecular weight of 1089.37 g/mol, XLogP of 15.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium is sourced from PubChem (CID 176652018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).