2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C98H71F13Ir5N12O8-6 — CID 158159554

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158159554) has the molecular formula C98H71F13Ir5N12O8-6 and a molecular weight of 2752.78 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 158159554
• Molecular Formula: C98H71F13Ir5N12O8-6
• Molecular Weight: 2752.78 g/mol
• Exact Mass: 2755.35
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C22H15N2.C13H6F6N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.5Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-12,14-16H;1-5,7H;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q6*-1
• InChIKey: MRNLWLZRCFBXKV-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 305.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2752.78
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158159554) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is MRNLWLZRCFBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C13H6F6N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.5Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h1-12,14-16H;1-5,7H;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2752.78 g/mol, XLogP of 23.20, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158159554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).