2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid

C71H63F2Ir4N5O6-4 — CID 162084514

About 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid

2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid (PubChem CID 162084514) has the molecular formula C71H63F2Ir4N5O6-4 and a molecular weight of 1889.18 g/mol. Its IUPAC name is 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid
• PubChem CID: 162084514
• Molecular Formula: C71H63F2Ir4N5O6-4
• Molecular Weight: 1889.18 g/mol
• Exact Mass: 1891.33
• IUPAC Name: 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.CCCCc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)o1
• InChI: InChI=1S/C19H18N.C15H10NO.C15H16NO.C11H6F2N.C6H5NO2.C5H8O2.4Ir/c1-2-3-6-15-9-11-17(12-10-15)19-18-8-5-4-7-16(18)13-14-20-19;1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4-5,7-11,13-14H,2-3,6H2,1H3;1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1
• InChIKey: YXNSVJUZDZVRIU-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 161.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1889.18
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid?

The IUPAC name of 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid (CID 162084514) is 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid?

The canonical SMILES for 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CCCCOc1cc[c-]c(-c2ccccn2)c1.CCCCc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)o1.

What is the InChIKey of 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid?

The InChIKey is YXNSVJUZDZVRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C15H10NO.C15H16NO.C11H6F2N.C6H5NO2.C5H8O2.4Ir/c1-2-3-6-15-9-11-17(12-10-15)19-18-8-5-4-7-16(18)13-14-20-19;1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-3-11-17-14-8-6-7-13(12-14)15-9-4-5-10-16-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4-5,7-11,13-14H,2-3,6H2,1H3;1-9,11H;4-6,8-10,12H,2-3,11H2,1H3;1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1;;;;;;.

What are the key properties of 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid?

2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid has a molecular weight of 1889.18 g/mol, XLogP of 17.22, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxybenzene-6-id-1-yl)pyridine;1-(4-butylbenzene-6-id-1-yl)isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);5-phenyl-2-phenyl-1,3-oxazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 162084514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).