2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine

C188H180F2Ir10N19O6-13 — CID 159703231

IUPAC2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(c1[c-]cccc1)c1ccccn1.CC(C)(c1[c-]cccc1)c1ccccn1.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].[Ir].[Ir].[c-]1ccccc1C1(c2ccccn2)CCCC1.[c-]1ccccc1CCCc1ccccn1.[c-]1ccccc1CCc1ccccn1.c1ccc(-c2ccc[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1
InChIInChI=1S/C16H16N.C16H18N.2C15H14N.4C14H14N.C13H12N.C12H8F2N.C12H8N3.C9H7N2.C8H6N3.C6H5NO2.2C5H8O2.10Ir/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;3*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;1-2-6-10-8(4-1)9-5-3-7-11-9;1-2-4-9-7(3-1)8-10-5-6-11-8;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*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;1-7H;1-6H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;;;;/q13*-1;;;;;;;;;;;;;
InChIKeyDIDQGKZGNQEQLR-UHFFFAOYSA-N
MW4761.80 g/mol
LogP40.26
Rot. Bonds29

About 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine

2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine (PubChem CID 159703231) has the molecular formula C188H180F2Ir10N19O6-13 and a molecular weight of 4761.80 g/mol. Its IUPAC name is 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine.

Molecular Properties

Compound Name2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine
PubChem CID159703231
Molecular FormulaC188H180F2Ir10N19O6-13
Molecular Weight4761.80 g/mol
Exact Mass4767.07
IUPAC Name2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(c1[c-]cccc1)c1ccccn1.CC(C)(c1[c-]cccc1)c1ccccn1.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].[Ir].[Ir].[c-]1ccccc1C1(c2ccccn2)CCCC1.[c-]1ccccc1CCCc1ccccn1.[c-]1ccccc1CCc1ccccn1.c1ccc(-c2ccc[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1
InChIInChI=1S/C16H16N.C16H18N.2C15H14N.4C14H14N.C13H12N.C12H8F2N.C12H8N3.C9H7N2.C8H6N3.C6H5NO2.2C5H8O2.10Ir/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;3*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;1-2-6-10-8(4-1)9-5-3-7-11-9;1-2-4-9-7(3-1)8-10-5-6-11-8;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*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;1-7H;1-6H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;;;;/q13*-1;;;;;;;;;;;;;
InChIKeyDIDQGKZGNQEQLR-UHFFFAOYSA-N
XLogP40.26
TPSA360.44 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004761.80
LogP ≤ 540.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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'}

Analyze 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine?
The IUPAC name of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine (CID 159703231) is 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine.
What is the SMILES notation for 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine?
The canonical SMILES for 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(c1[c-]cccc1)c1ccccn1.CC(C)(c1[c-]cccc1)c1ccccn1.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].[Ir].[Ir].[c-]1ccccc1C1(c2ccccn2)CCCC1.[c-]1ccccc1CCCc1ccccn1.[c-]1ccccc1CCc1ccccn1.c1ccc(-c2ccc[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1.
What is the InChIKey of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine?
The InChIKey is DIDQGKZGNQEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N.C16H18N.2C15H14N.4C14H14N.C13H12N.C12H8F2N.C12H8N3.C9H7N2.C8H6N3.C6H5NO2.2C5H8O2.10Ir/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;3*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;1-2-6-10-8(4-1)9-5-3-7-11-9;1-2-4-9-7(3-1)8-10-5-6-11-8;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*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;1-7H;1-6H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;;;;/q13*-1;;;;;;;;;;;;;.
What are the key properties of 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine?
2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine has a molecular weight of 4761.80 g/mol, XLogP of 40.26, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(phenyl)methyl]pyridine;bis(4-hydroxypent-3-en-2-one);2-imidazol-3-id-2-ylpyridine;decakis(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;tris(2-(2-phenylpropan-2-yl)pyridine);2-(3-phenylpropyl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylbenzimidazol-1-ide;2-pyrrol-1-id-2-ylpyridine is sourced from PubChem (CID 159703231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).