2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C93H65F28Ir5N18O7-9 — CID 157221977

About 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 157221977) has the molecular formula C93H65F28Ir5N18O7-9 and a molecular weight of 3039.69 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 157221977
• Molecular Formula: C93H65F28Ir5N18O7-9
• Molecular Weight: 3039.69 g/mol
• Exact Mass: 3042.30
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC(=O)C=C(C)O.CC([N-]C(=O)C(F)(F)F)c1ccccn1.Cc1nc[n-]c1-c1ccccn1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.O=C([N-]Cc1ccccn1)C(F)(F)F.O=C([N-]Cc1ccccn1)C(F)(F)F.O=C([N-]Cc1ccccn1)c1c(F)c(F)c(F)c(F)c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C13H6F6N.C13H7F5N2O.C11H6F2N.C9H5F3N3.C9H9F3N2O.C9H8N3.3C8H7F3N2O.C5H8O2.5Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;14-8-7(9(15)11(17)12(18)10(8)16)13(21)20-5-6-3-1-2-4-19-6;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6(7-4-2-3-5-13-7)14-8(15)9(10,11)12;1-7-9(12-6-11-7)8-4-2-3-5-10-8;3*9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;1-4(6)3-5(2)7;;;;;/h1-4,6-7H;1-4H,5H2,(H,20,21);1-4,6-7H;1-5H;2-6H,1H3,(H,14,15);2-6H,1H3;3*1-4H,5H2,(H,13,14);3,6H,1-2H3;;;;;/q-1;;2*-1;;-1;;;;;;;;;/p-5
• InChIKey: DHOZNULTKLIHIJ-UHFFFAOYSA-I
• XLogP: 24.20
• TPSA: 363.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3039.69
LogP ≤ 5	24.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 157221977) is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(=O)C=C(C)O.CC([N-]C(=O)C(F)(F)F)c1ccccn1.Cc1nc[n-]c1-c1ccccn1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.O=C([N-]Cc1ccccn1)C(F)(F)F.O=C([N-]Cc1ccccn1)C(F)(F)F.O=C([N-]Cc1ccccn1)c1c(F)c(F)c(F)c(F)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is DHOZNULTKLIHIJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C13H6F6N.C13H7F5N2O.C11H6F2N.C9H5F3N3.C9H9F3N2O.C9H8N3.3C8H7F3N2O.C5H8O2.5Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;14-8-7(9(15)11(17)12(18)10(8)16)13(21)20-5-6-3-1-2-4-19-6;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-6(7-4-2-3-5-13-7)14-8(15)9(10,11)12;1-7-9(12-6-11-7)8-4-2-3-5-10-8;3*9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;1-4(6)3-5(2)7;;;;;/h1-4,6-7H;1-4H,5H2,(H,20,21);1-4,6-7H;1-5H;2-6H,1H3,(H,14,15);2-6H,1H3;3*1-4H,5H2,(H,13,14);3,6H,1-2H3;;;;;/q-1;;2*-1;;-1;;;;;;;;;/p-5.

What are the key properties of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 3039.69 g/mol, XLogP of 24.20, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-(5-methylimidazol-3-id-4-yl)pyridine;(2,3,4,5,6-pentafluorobenzoyl)-(pyridin-2-ylmethyl)azanide;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide;tris(pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 157221977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).