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

C64H45F8IrN3O-2 — CID 165383694

IUPACiridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccc3c(c21)C(F)(F)C(F)(F)C(F)(F)C3(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C53H37F8N2O.C11H8N.Ir/c1-29(2)40-26-36(34-20-18-33(19-21-34)31-12-7-5-8-13-31)27-41(30(3)4)46(40)63-47-43(25-24-42-45(47)51(56,57)53(60,61)52(58,59)50(42,54)55)62-49(63)39-17-11-16-38-37-23-22-35(28-44(37)64-48(38)39)32-14-9-6-10-15-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-30H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyAFHTYIWAIQMMJU-UHFFFAOYSA-N
MW1216.28 g/mol
LogP18.65
Rot. Bonds8

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

iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine (PubChem CID 165383694) has the molecular formula C64H45F8IrN3O-2 and a molecular weight of 1216.28 g/mol. Its IUPAC name is iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine
PubChem CID165383694
Molecular FormulaC64H45F8IrN3O-2
Molecular Weight1216.28 g/mol
Exact Mass1216.31
IUPAC Nameiridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccc3c(c21)C(F)(F)C(F)(F)C(F)(F)C3(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C53H37F8N2O.C11H8N.Ir/c1-29(2)40-26-36(34-20-18-33(19-21-34)31-12-7-5-8-13-31)27-41(30(3)4)46(40)63-47-43(25-24-42-45(47)51(56,57)53(60,61)52(58,59)50(42,54)55)62-49(63)39-17-11-16-38-37-23-22-35(28-44(37)64-48(38)39)32-14-9-6-10-15-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-30H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyAFHTYIWAIQMMJU-UHFFFAOYSA-N
XLogP18.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.28
LogP ≤ 518.65
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 iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;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
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
46-Ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide
CID 44578351
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
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
7-[4-[4-(4-Fluorophenyl)-6-phenylpyrimidin-2-yl]phenyl]-10-naphtho[2,1-b][1]benzofuran-5-ylbenzo[c]carbazole
CID 89590550
[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 89700768

Frequently Asked Questions

What is the IUPAC name of iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine?
The IUPAC name of iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine (CID 165383694) is iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine?
The canonical SMILES for iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccc3c(c21)C(F)(F)C(F)(F)C(F)(F)C3(F)F.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine?
The InChIKey is AFHTYIWAIQMMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37F8N2O.C11H8N.Ir/c1-29(2)40-26-36(34-20-18-33(19-21-34)31-12-7-5-8-13-31)27-41(30(3)4)46(40)63-47-43(25-24-42-45(47)51(56,57)53(60,61)52(58,59)50(42,54)55)62-49(63)39-17-11-16-38-37-23-22-35(28-44(37)64-48(38)39)32-14-9-6-10-15-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-16,18-30H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine?
iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine has a molecular weight of 1216.28 g/mol, XLogP of 18.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 165383694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).