2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile

C55H42FIrN5O-2 — CID 169301791

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(C#N)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C43H33N4O.C12H9FN.Ir/c1-26(2)36-23-31(30-19-17-29(18-20-30)28-11-6-5-7-12-28)24-37(27(3)4)40(36)47-39-16-9-8-15-38(39)46-42(47)35-14-10-13-33-34-22-21-32(25-44)45-43(34)48-41(33)35;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-24,26-27H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyIAXFPNFSRGEYSI-ICMJTWPQSA-N
MW1003.21 g/mol
LogP14.23
Rot. Bonds8

About 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile

2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile (PubChem CID 169301791) has the molecular formula C55H42FIrN5O-2 and a molecular weight of 1003.21 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile
PubChem CID169301791
Molecular FormulaC55H42FIrN5O-2
Molecular Weight1003.21 g/mol
Exact Mass1003.32
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(C#N)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C43H33N4O.C12H9FN.Ir/c1-26(2)36-23-31(30-19-17-29(18-20-30)28-11-6-5-7-12-28)24-37(27(3)4)40(36)47-39-16-9-8-15-38(39)46-42(47)35-14-10-13-33-34-22-21-32(25-44)45-43(34)48-41(33)35;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-24,26-27H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyIAXFPNFSRGEYSI-ICMJTWPQSA-N
XLogP14.23
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.21
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile with MolForge

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Related Compounds

[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657668
1-[2,6-bis(trideuteriomethyl)phenyl]-2-[3-(4-fluorophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169299553
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile;2-phenylpyridine
CID 169301713
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,4-di(propan-2-yl)-7-(4-trimethylgermylphenyl)dibenzofuran-3-yl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium
CID 169322460
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
CID 171461742
CID 171461742
iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
1-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
CID 170537765
iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine
CID 171051824

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile (CID 169301791) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(C#N)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?
The InChIKey is IAXFPNFSRGEYSI-ICMJTWPQSA-N. The full InChI is InChI=1S/C43H33N4O.C12H9FN.Ir/c1-26(2)36-23-31(30-19-17-29(18-20-30)28-11-6-5-7-12-28)24-37(27(3)4)40(36)47-39-16-9-8-15-38(39)46-42(47)35-14-10-13-33-34-22-21-32(25-44)45-43(34)48-41(33)35;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-24,26-27H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile?
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile has a molecular weight of 1003.21 g/mol, XLogP of 14.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile is sourced from PubChem (CID 169301791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).