5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)

C123H104F5Ir7N10O10-7 — CID 159060068

About 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)

5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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) (PubChem CID 159060068) has the molecular formula C123H104F5Ir7N10O10-7 and a molecular weight of 3322.75 g/mol. Its IUPAC name is 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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).

Molecular Properties

• Compound Name: 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)
• PubChem CID: 159060068
• Molecular Formula: C123H104F5Ir7N10O10-7
• Molecular Weight: 3322.75 g/mol
• Exact Mass: 3326.53
• IUPAC Name: 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)
• SMILES: CC(=O)C=C(C)O.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.Cc1cc[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc([C@@H]2C=CC=CC2)nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C22H17N2.C15H10N.C13H9F3N.2C12H10N.C11H6F2N.C11H8N.2C6H5NO2.3C5H8O2.7Ir/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;1-2-7-13(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;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;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;2*8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;;/h1-10,12,14-17H,11H2;1-7,9-11H;2-7H,1H3;2-5,7-9H,1H3;2-7,9H,1H3;1-4,6-7H;1-6,8-9H;2*1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;/t17-;;;;;;;;;;;;;;;;;;/m1................../s1
• InChIKey: JKSJDSRQGKKNNM-YQIZFKJBSA-N
• XLogP: 28.53
• TPSA: 315.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3322.75
LogP ≤ 5	28.53
H-Bond Donors ≤ 5	5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)?

The IUPAC name of 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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) (CID 159060068) is 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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).

What is the SMILES notation for 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)?

The canonical SMILES for 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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) is CC(=O)C=C(C)O.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.Cc1cc[c-]c(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc([C@@H]2C=CC=CC2)nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)?

The InChIKey is JKSJDSRQGKKNNM-YQIZFKJBSA-N. The full InChI is InChI=1S/C22H17N2.C15H10N.C13H9F3N.2C12H10N.C11H6F2N.C11H8N.2C6H5NO2.3C5H8O2.7Ir/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;1-2-7-13(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;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;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;2*8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;;/h1-10,12,14-17H,11H2;1-7,9-11H;2-7H,1H3;2-5,7-9H,1H3;2-7,9H,1H3;1-4,6-7H;1-6,8-9H;2*1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;/t17-;;;;;;;;;;;;;;;;;;/m1................../s1.

What are the key properties of 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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)?

5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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) has a molecular weight of 3322.75 g/mol, XLogP of 28.53, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;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) is sourced from PubChem (CID 159060068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).