2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)

C89H66F12Ir5N9O6-5 — CID 158682071

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid) (PubChem CID 158682071) has the molecular formula C89H66F12Ir5N9O6-5 and a molecular weight of 2546.62 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)
• PubChem CID: 158682071
• Molecular Formula: C89H66F12Ir5N9O6-5
• Molecular Weight: 2546.62 g/mol
• Exact Mass: 2549.31
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)
• SMILES: CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H16FN2.C13H6F6N.C13H12FN2.C12H8F2N.C11H6F2N.2C6H5NO2.C5H8O2.5Ir/c24-19-13-11-18(12-14-19)23-17-22(15-16-25-23)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-16(2)12-7-8-15-13(9-12)10-3-5-11(14)6-4-10;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-11,13-17H;1-5,7H;3,5-9H,1-2H3;2,4-7H,1H3;1-4,6-7H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1
• InChIKey: XROMKRHTMZKBAS-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 208.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2546.62
LogP ≤ 5	22.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid) (CID 158682071) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid).

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)?

The InChIKey is XROMKRHTMZKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN2.C13H6F6N.C13H12FN2.C12H8F2N.C11H6F2N.2C6H5NO2.C5H8O2.5Ir/c24-19-13-11-18(12-14-19)23-17-22(15-16-25-23)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-16(2)12-7-8-15-13(9-12)10-3-5-11(14)6-4-10;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-11,13-17H;1-5,7H;3,5-9H,1-2H3;2,4-7H,1H3;1-4,6-7H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q5*-1;;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid)?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid) has a molecular weight of 2546.62 g/mol, XLogP of 22.04, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;pentakis(iridium);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158682071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).