3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide

C73H61Ir6N18OS2-7 — CID 157161374

About 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide (PubChem CID 157161374) has the molecular formula C73H61Ir6N18OS2-7 and a molecular weight of 2423.85 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide.

Molecular Properties

• Compound Name: 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide
• PubChem CID: 157161374
• Molecular Formula: C73H61Ir6N18OS2-7
• Molecular Weight: 2423.85 g/mol
• Exact Mass: 2427.25
• IUPAC Name: 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cn1ccc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1.Cn1ccnc1-c1[c-]ccnc1.Cn1cnnc1-c1[c-]nsc1.O=C=Nc1ccc(N2C=CN(c3[c-]csc3)[CH-]2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cncnc1-n1cccn1
• InChI: InChI=1S/C19H17N2.C18H17N2.C14H9N3OS.C9H8N3.C7H5N4.C6H5N4S.6Ir/c1-19(2)16-7-5-4-6-14(16)15-9-8-13(12-17(15)19)18-10-11-21(3)20-18;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-10-15-12-1-3-13(4-2-12)16-6-7-17(11-16)14-5-8-19-9-14;1-12-6-5-11-9(12)8-3-2-4-10-7-8;1-3-10-11(5-1)7-2-4-8-6-9-7;1-10-4-7-9-6(10)5-2-8-11-3-5;;;;;;/h4-7,9-12H,1-3H3;4-7,9-12H,1-3H3;1-4,6-9,11H;2,4-7H,1H3;1,3-6H;3-4H,1H3;;;;;;/q2*-1;-2;3*-1
• InChIKey: ZSHQEFMIOLNLIF-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 189.46 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.85
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

The IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide (CID 157161374) is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide.

What is the SMILES notation for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

The canonical SMILES for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cn1ccc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1.Cn1ccnc1-c1[c-]ccnc1.Cn1cnnc1-c1[c-]nsc1.O=C=Nc1ccc(N2C=CN(c3[c-]csc3)[CH-]2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cncnc1-n1cccn1.

What is the InChIKey of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

The InChIKey is ZSHQEFMIOLNLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C18H17N2.C14H9N3OS.C9H8N3.C7H5N4.C6H5N4S.6Ir/c1-19(2)16-7-5-4-6-14(16)15-9-8-13(12-17(15)19)18-10-11-21(3)20-18;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-10-15-12-1-3-13(4-2-12)16-6-7-17(11-16)14-5-8-19-9-14;1-12-6-5-11-9(12)8-3-2-4-10-7-8;1-3-10-11(5-1)7-2-4-8-6-9-7;1-10-4-7-9-6(10)5-2-8-11-3-5;;;;;;/h4-7,9-12H,1-3H3;4-7,9-12H,1-3H3;1-4,6-9,11H;2,4-7H,1H3;1,3-6H;3-4H,1H3;;;;;;/q2*-1;-2;3*-1;;;;;;.

What are the key properties of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide?

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide has a molecular weight of 2423.85 g/mol, XLogP of 14.36, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide is sourced from PubChem (CID 157161374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).