1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C121H93F7Ir8N22O3-14 — CID 161124249

About 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 161124249) has the molecular formula C121H93F7Ir8N22O3-14 and a molecular weight of 3573.95 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 161124249
• Molecular Formula: C121H93F7Ir8N22O3-14
• Molecular Weight: 3573.95 g/mol
• Exact Mass: 3578.48
• IUPAC Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-n3cccn3)cc21.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
• InChI: InChI=1S/C18H15N2.C16H12N2O.C15H10N.C14H12N2.2C11H6F2N.C11H8N.C8H4F3N4.C5H8O2.4C3H3N2.8Ir/c1-18(2)16-7-4-3-6-14(16)15-9-8-13(12-17(15)18)20-11-5-10-19-20;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-4(6)3-5(2)7;4*1-2-4-5-3-1;;;;;;;;/h3-7,9-12H,1-2H3;2-6,8-11H,1H3;1-6,8-11H;2-7,9-11H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;3,6H,1-2H3;4*1-3H;;;;;;;;/q-1;-2;-1;-2;4*-1;;4*-1
• InChIKey: JRHKWAKOJDNMQU-UHFFFAOYSA-N
• XLogP: 25.49
• TPSA: 293.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3573.95
LogP ≤ 5	25.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 161124249) is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-n3cccn3)cc21.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.

What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is JRHKWAKOJDNMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C16H12N2O.C15H10N.C14H12N2.2C11H6F2N.C11H8N.C8H4F3N4.C5H8O2.4C3H3N2.8Ir/c1-18(2)16-7-4-3-6-14(16)15-9-8-13(12-17(15)18)20-11-5-10-19-20;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-4(6)3-5(2)7;4*1-2-4-5-3-1;;;;;;;;/h3-7,9-12H,1-2H3;2-6,8-11H,1H3;1-6,8-11H;2-7,9-11H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;3,6H,1-2H3;4*1-3H;;;;;;;;/q-1;-2;-1;-2;4*-1;;4*-1;;;;;;;;.

What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 3573.95 g/mol, XLogP of 25.49, 9 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-phenylpyridine;tetrakis(pyrazol-1-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 161124249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).