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

C103H79F10Ir6N12O8-7 — CID 158996158

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158996158) has the molecular formula C103H79F10Ir6N12O8-7 and a molecular weight of 2956.12 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 158996158
• Molecular Formula: C103H79F10Ir6N12O8-7
• Molecular Weight: 2956.12 g/mol
• Exact Mass: 2959.38
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(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].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C15H10N.C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;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;;;;;;/h1-7,9-11H;2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q7*-1
• InChIKey: OSXNABZZYYYASS-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 305.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2956.12
LogP ≤ 5	23.77
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 bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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 bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158996158) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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 bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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 bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(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].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.

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

The InChIKey is OSXNABZZYYYASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;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;;;;;;/h1-7,9-11H;2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;.

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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 2956.12 g/mol, XLogP of 23.77, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;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 158996158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).