2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine

C58H41F8IrN3O-2 — CID 165383754

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3c(c21)C(F)(F)C(F)(F)C(F)(F)C3(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C47H33F8N2O.C11H8N.Ir/c1-25(2)34-23-30(29-19-17-28(18-20-29)27-11-6-5-7-12-27)24-35(26(3)4)40(34)57-41-37(22-21-36-39(41)45(50,51)47(54,55)46(52,53)44(36,48)49)56-43(57)33-15-10-14-32-31-13-8-9-16-38(31)58-42(32)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-14,16-26H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyKZHRDRDVJNFHNW-UHFFFAOYSA-N
MW1140.19 g/mol
LogP16.99
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine (PubChem CID 165383754) has the molecular formula C58H41F8IrN3O-2 and a molecular weight of 1140.19 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine
PubChem CID165383754
Molecular FormulaC58H41F8IrN3O-2
Molecular Weight1140.19 g/mol
Exact Mass1140.28
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3c(c21)C(F)(F)C(F)(F)C(F)(F)C3(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C47H33F8N2O.C11H8N.Ir/c1-25(2)34-23-30(29-19-17-28(18-20-29)27-11-6-5-7-12-27)24-35(26(3)4)40(34)57-41-37(22-21-36-39(41)45(50,51)47(54,55)46(52,53)44(36,48)49)56-43(57)33-15-10-14-32-31-13-8-9-16-38(31)58-42(32)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-14,16-26H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyKZHRDRDVJNFHNW-UHFFFAOYSA-N
XLogP16.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.19
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine with MolForge

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Related Compounds

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162643142
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
3-[[5,6-Dimethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzimidazol-3-ium-1-yl]-phenylmethyl]chromen-2-one bromide
CID 156010521
3-[[5,6-Dimethyl-3-(2-naphthalen-2-yl-2-oxoethyl)benzimidazol-3-ium-1-yl]-phenylmethyl]chromen-2-one bromide
CID 156011914
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162653771
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162659765
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
CID 59358726
CID 59358726
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
5-[1-Biphenyl-4-ylmethyl-4,6-difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid methyl ester
CID 68573967
[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 88586992

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine (CID 165383754) is 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3c(c21)C(F)(F)C(F)(F)C(F)(F)C3(F)F.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine?
The InChIKey is KZHRDRDVJNFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33F8N2O.C11H8N.Ir/c1-25(2)34-23-30(29-19-17-28(18-20-29)27-11-6-5-7-12-27)24-35(26(3)4)40(34)57-41-37(22-21-36-39(41)45(50,51)47(54,55)46(52,53)44(36,48)49)56-43(57)33-15-10-14-32-31-13-8-9-16-38(31)58-42(32)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-14,16-26H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine?
2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine has a molecular weight of 1140.19 g/mol, XLogP of 16.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-6,6,7,7,8,8,9,9-octafluoro-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 165383754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).