2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide

C143H139F2Ir8N12O6-9 — CID 157065934

About 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide

2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 157065934) has the molecular formula C143H139F2Ir8N12O6-9 and a molecular weight of 3697.49 g/mol. Its IUPAC name is 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

• Compound Name: 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide
• PubChem CID: 157065934
• Molecular Formula: C143H139F2Ir8N12O6-9
• Molecular Weight: 3697.49 g/mol
• Exact Mass: 3701.80
• IUPAC Name: 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(c1[c-]cccc1)c1ccccn1.CC1(c2ccccn2)CCc2ccc[c-]c21.CC1(c2ccccn2)CCc2ccc[c-]c21.CCC(CC)(c1[c-]cccc1)c1ccccn1.FC(F)(c1[c-]cccc1)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1(c2ccccn2)CCCC1.[c-]1ccccc1CCCc1ccccn1.[c-]1ccccc1CCc1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1
• InChI: InChI=1S/C16H16N.C16H18N.2C15H14N.2C14H14N.C13H12N.C12H8F2N.C12H8N3.C6H5NO2.2C5H8O2.8Ir/c1-2-8-14(9-3-1)16(11-5-6-12-16)15-10-4-7-13-17-15;1-3-16(4-2,14-10-6-5-7-11-14)15-12-8-9-13-17-15;2*1-15(14-8-4-5-11-16-14)10-9-12-6-2-3-7-13(12)15;1-14(2,12-8-4-3-5-9-12)13-10-6-7-11-15-13;1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14;1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13;13-12(14,10-6-2-1-3-7-10)11-8-4-5-9-15-11;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;;/h1-4,7-8,10,13H,5-6,11-12H2;5-10,12-13H,3-4H2,1-2H3;2*2-6,8,11H,9-10H2,1H3;3-8,10-11H,1-2H3;1-5,7,10,12H,6,9,11H2;1-6,8,11H,9-10H2;1-6,8-9H;1-8H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;;/q9*-1
• InChIKey: XPAVAKJUEVIOTA-UHFFFAOYSA-N
• XLogP: 31.04
• TPSA: 267.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3697.49
LogP ≤ 5	31.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide?

The IUPAC name of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide (CID 157065934) is 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide.

What is the SMILES notation for 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide?

The canonical SMILES for 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(c1[c-]cccc1)c1ccccn1.CC1(c2ccccn2)CCc2ccc[c-]c21.CC1(c2ccccn2)CCc2ccc[c-]c21.CCC(CC)(c1[c-]cccc1)c1ccccn1.FC(F)(c1[c-]cccc1)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1(c2ccccn2)CCCC1.[c-]1ccccc1CCCc1ccccn1.[c-]1ccccc1CCc1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1.

What is the InChIKey of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide?

The InChIKey is XPAVAKJUEVIOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N.C16H18N.2C15H14N.2C14H14N.C13H12N.C12H8F2N.C12H8N3.C6H5NO2.2C5H8O2.8Ir/c1-2-8-14(9-3-1)16(11-5-6-12-16)15-10-4-7-13-17-15;1-3-16(4-2,14-10-6-5-7-11-14)15-12-8-9-13-17-15;2*1-15(14-8-4-5-11-16-14)10-9-12-6-2-3-7-13(12)15;1-14(2,12-8-4-3-5-9-12)13-10-6-7-11-15-13;1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14;1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13;13-12(14,10-6-2-1-3-7-10)11-8-4-5-9-15-11;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;;/h1-4,7-8,10,13H,5-6,11-12H2;5-10,12-13H,3-4H2,1-2H3;2*2-6,8,11H,9-10H2,1H3;3-8,10-11H,1-2H3;1-5,7,10,12H,6,9,11H2;1-6,8,11H,9-10H2;1-6,8-9H;1-8H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;;/q9*-1;;;;;;;;;;;.

What are the key properties of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide?

2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 3697.49 g/mol, XLogP of 31.04, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(1-methyl-3,7-dihydro-2H-inden-7-id-1-yl)pyridine);2-(1-phenylcyclopentyl)pyridine;2-(2-phenylethyl)pyridine;2-(3-phenylpentan-3-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 157065934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).