2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid

C79H96F4Ir3N7O6-3 — CID 159931384

About 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid

2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid (PubChem CID 159931384) has the molecular formula C79H96F4Ir3N7O6-3 and a molecular weight of 1892.32 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid
• PubChem CID: 159931384
• Molecular Formula: C79H96F4Ir3N7O6-3
• Molecular Weight: 1892.32 g/mol
• Exact Mass: 1893.63
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.CCCCCCCCCCc1cnc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CCc1cnc(-c2[c-]cc(C(C)(C)C)cc2)nc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H31N2.C21H25F4N2.C16H19N2.C6H5NO2.2C5H8O2.3Ir/c1-2-3-4-5-6-7-8-10-14-22-20-27-26(28-21-22)25-18-13-17-24(19-25)23-15-11-9-12-16-23;1-2-3-4-5-6-7-8-9-10-16-14-26-20(27-15-16)17-11-12-19(22)18(13-17)21(23,24)25;1-5-12-10-17-15(18-11-12)13-6-8-14(9-7-13)16(2,3)4;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;/h9,11-13,15-17,19-21H,2-8,10,14H2,1H3;12-15H,2-10H2,1H3;6,8-11H,5H2,1-4H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;/q3*-1
• InChIKey: YEPXJXDVGKGIJX-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 202.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.32
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid (CID 159931384) is 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCCCCCCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.CCCCCCCCCCc1cnc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CCc1cnc(-c2[c-]cc(C(C)(C)C)cc2)nc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid?

The InChIKey is YEPXJXDVGKGIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2.C21H25F4N2.C16H19N2.C6H5NO2.2C5H8O2.3Ir/c1-2-3-4-5-6-7-8-10-14-22-20-27-26(28-21-22)25-18-13-17-24(19-25)23-15-11-9-12-16-23;1-2-3-4-5-6-7-8-9-10-16-14-26-20(27-15-16)17-11-12-19(22)18(13-17)21(23,24)25;1-5-12-10-17-15(18-11-12)13-6-8-14(9-7-13)16(2,3)4;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;/h9,11-13,15-17,19-21H,2-8,10,14H2,1H3;12-15H,2-10H2,1H3;6,8-11H,5H2,1-4H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid?

2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid has a molecular weight of 1892.32 g/mol, XLogP of 20.73, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 159931384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).