4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole

C198H119F11IrN15O2- — CID 159101867

About 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole

4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 159101867) has the molecular formula C198H119F11IrN15O2- and a molecular weight of 3141.43 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 159101867
• Molecular Formula: C198H119F11IrN15O2-
• Molecular Weight: 3141.43 g/mol
• Exact Mass: 3139.91
• IUPAC Name: 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
• SMILES: CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.[Ir].c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C53H34N2.C48H32N2.C44H28N4.C31H3F11N6.C17H14N.C5H8O2.Ir/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-3-13-29(14-4-1)43-35-19-7-10-20-38(35)45-44(46-43)48-40-22-12-9-18-34(40)37-28-31(24-26-42(37)48)30-23-25-41-36(27-30)33-17-8-11-21-39(33)47(41)32-15-5-2-6-16-32;1-8-9(4-43)20(33)23(36)15(19(8)32)10(5-44)13-14(11(6-45)16-24(37)28(41)31(48-3)29(42)25(16)38)17(13)30(47-2)18-26(39)21(34)12(7-46)22(35)27(18)40;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-4(6)3-5(2)7;/h1-34H;1-32H;1-28H;1H3;3-10H,1-2H3;3,6H,1-2H3;/q;;;;-1
• InChIKey: OZNVBGIFEHHSJA-UHFFFAOYSA-N
• XLogP: 52.12
• TPSA: 217.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3141.43
LogP ≤ 5	52.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The IUPAC name of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (CID 159101867) is 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.

What is the SMILES notation for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The canonical SMILES for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.[Ir].c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3ccccc23)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The InChIKey is OZNVBGIFEHHSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2.C48H32N2.C44H28N4.C31H3F11N6.C17H14N.C5H8O2.Ir/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-3-13-29(14-4-1)43-35-19-7-10-20-38(35)45-44(46-43)48-40-22-12-9-18-34(40)37-28-31(24-26-42(37)48)30-23-25-41-36(27-30)33-17-8-11-21-39(33)47(41)32-15-5-2-6-16-32;1-8-9(4-43)20(33)23(36)15(19(8)32)10(5-44)13-14(11(6-45)16-24(37)28(41)31(48-3)29(42)25(16)38)17(13)30(47-2)18-26(39)21(34)12(7-46)22(35)27(18)40;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-4(6)3-5(2)7;/h1-34H;1-32H;1-28H;1H3;3-10H,1-2H3;3,6H,1-2H3;/q;;;;-1;;.

What are the key properties of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 3141.43 g/mol, XLogP of 52.12, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-hydroxypent-3-en-2-one;iridium;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 159101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).