1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole

C87H81Ir5N8O8S5-5 — CID 161043960

About 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole

1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole (PubChem CID 161043960) has the molecular formula C87H81Ir5N8O8S5-5 and a molecular weight of 2488.07 g/mol. Its IUPAC name is 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole
• PubChem CID: 161043960
• Molecular Formula: C87H81Ir5N8O8S5-5
• Molecular Weight: 2488.07 g/mol
• Exact Mass: 2490.30
• IUPAC Name: 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cn(C)c2-c2ccccc2)nn1C.Cc1oc[c-]c1-c1ncsc1-c1ccccc1.Cc1s[c-]c(-c2ncn(C)c2C)c1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc(-c2ccccc2)c1-c1cocn1.[c-]1csc(-c2ccccc2)c1-c1cscn1
• InChI: InChI=1S/C16H16N3.C16H15N2S.C14H10NOS.C13H8NOS.C13H8NS2.3C5H8O2.5Ir/c1-12-11-15(17-19(12)3)14-9-10-18(2)16(14)13-7-5-4-6-8-13;1-11-16(17-10-18(11)3)14-9-19-12(2)15(14)13-7-5-4-6-8-13;1-10-12(7-8-16-10)13-14(17-9-15-13)11-5-3-2-4-6-11;2*1-2-4-10(5-3-1)13-11(6-7-16-13)12-8-15-9-14-12;3*1-4(6)3-5(2)7;;;;;/h4-8,10-11H,1-3H3;4-8,10H,1-3H3;2-6,8-9H,1H3;2*1-5,7-9H;3*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: RHHBALIQLSNMES-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 217.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.07
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole?

The IUPAC name of 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole (CID 161043960) is 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole.

What is the SMILES notation for 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole?

The canonical SMILES for 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cn(C)c2-c2ccccc2)nn1C.Cc1oc[c-]c1-c1ncsc1-c1ccccc1.Cc1s[c-]c(-c2ncn(C)c2C)c1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc(-c2ccccc2)c1-c1cocn1.[c-]1csc(-c2ccccc2)c1-c1cscn1.

What is the InChIKey of 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole?

The InChIKey is RHHBALIQLSNMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N3.C16H15N2S.C14H10NOS.C13H8NOS.C13H8NS2.3C5H8O2.5Ir/c1-12-11-15(17-19(12)3)14-9-10-18(2)16(14)13-7-5-4-6-8-13;1-11-16(17-10-18(11)3)14-9-19-12(2)15(14)13-7-5-4-6-8-13;1-10-12(7-8-16-10)13-14(17-9-15-13)11-5-3-2-4-6-11;2*1-2-4-10(5-3-1)13-11(6-7-16-13)12-8-15-9-14-12;3*1-4(6)3-5(2)7;;;;;/h4-8,10-11H,1-3H3;4-8,10H,1-3H3;2-6,8-9H,1H3;2*1-5,7-9H;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;.

What are the key properties of 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole?

1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole has a molecular weight of 2488.07 g/mol, XLogP of 22.92, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-3-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)pyrazole;1,5-dimethyl-4-(5-methyl-4-phenyl-2H-thiophen-2-id-3-yl)imidazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-(5-methyl-3H-furan-3-id-4-yl)-5-phenyl-1,3-thiazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-oxazole;4-(5-phenyl-3H-thiophen-3-id-4-yl)-1,3-thiazole is sourced from PubChem (CID 161043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).