2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)

C92H57F34Ir5N9O7-6 — CID 157289839

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid) (PubChem CID 157289839) has the molecular formula C92H57F34Ir5N9O7-6 and a molecular weight of 3007.54 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
• PubChem CID: 157289839
• Molecular Formula: C92H57F34Ir5N9O7-6
• Molecular Weight: 3007.54 g/mol
• Exact Mass: 3010.20
• IUPAC Name: 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
• SMILES: COc1ccnc(C2=[C-]C(F)(F)C(F)(F)C2(F)F)c1.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C11H4F8N.C11H6F6NO.2C11H8N.2C10H4F6N.2C6H5NO2.C5H8O2.5Ir/c2*12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-19-6-2-3-18-8(4-6)7-5-9(12,13)11(16,17)10(7,14)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h2*1-4H;2-4H,1H3;2*1-6,8-9H;2*1-4H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q7*-1;;;;;;;;/p+1
• InChIKey: WAVRZBWNJMSHCN-UHFFFAOYSA-O
• XLogP: 24.88
• TPSA: 241.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3007.54
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid) (CID 157289839) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid).

What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid) is COc1ccnc(C2=[C-]C(F)(F)C(F)(F)C2(F)F)c1.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The InChIKey is WAVRZBWNJMSHCN-UHFFFAOYSA-O. The full InChI is InChI=1S/2C11H4F8N.C11H6F6NO.2C11H8N.2C10H4F6N.2C6H5NO2.C5H8O2.5Ir/c2*12-8(13)5-6(7-3-1-2-4-20-7)9(14,15)11(18,19)10(8,16)17;1-19-6-2-3-18-8(4-6)7-5-9(12,13)11(16,17)10(7,14)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h2*1-4H;2-4H,1H3;2*1-6,8-9H;2*1-4H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q7*-1;;;;;;;;/p+1.

What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid) has a molecular weight of 3007.54 g/mol, XLogP of 24.88, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 157289839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).