bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)

C156H114Ir5N8O9-8 — CID 157130445

IUPACbis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C24H16NO.2C23H14NO.C18H12NO.C12H10N.2C11H8N.2C5H8O2.5Ir/c2*1-16-9-11-17(12-10-16)18-13-14-25-22(15-18)21-7-4-6-20-19-5-2-3-8-23(19)26-24(20)21;2*1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h2*2-6,8-15H,1H3;2*1-10,12-15H;2-6,8-11H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;;/q8*-1;;;;;;;
InChIKeyITVWIQNWRBASTH-UHFFFAOYSA-N
MW3205.76 g/mol
LogP39.85
Rot. Bonds14

About bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)

bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine) (PubChem CID 157130445) has the molecular formula C156H114Ir5N8O9-8 and a molecular weight of 3205.76 g/mol. Its IUPAC name is bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine).

Molecular Properties

Compound Namebis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)
PubChem CID157130445
Molecular FormulaC156H114Ir5N8O9-8
Molecular Weight3205.76 g/mol
Exact Mass3207.69
IUPAC Namebis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C24H16NO.2C23H14NO.C18H12NO.C12H10N.2C11H8N.2C5H8O2.5Ir/c2*1-16-9-11-17(12-10-16)18-13-14-25-22(15-18)21-7-4-6-20-19-5-2-3-8-23(19)26-24(20)21;2*1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h2*2-6,8-15H,1H3;2*1-10,12-15H;2-6,8-11H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;;/q8*-1;;;;;;;
InChIKeyITVWIQNWRBASTH-UHFFFAOYSA-N
XLogP39.85
TPSA243.42 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003205.76
LogP ≤ 539.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine) with MolForge

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Related Compounds

2-[3-Dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319870
2-[4-[2-[3,5-Bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319985
2-[3-Dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153320037
iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741
2-(3H-dibenzofuran-3-id-4-yl)-4-(3,4-difluorophenyl)pyridine;2-dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157092046
2-(7,7-dimethyl-2H-fluoreno[4,3-b][1]benzofuran-2-id-1-yl)pyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157099393
4-[3,5-Bis[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-6-(2,3,5,6-tetrafluoro-4-methylphenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(2,4,6-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine;4-[3,5-bis[8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridine
CID 157150281
5-(deuteriomethyl)-2-phenylpyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-(trideuteriomethyl)pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156993
bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156994
carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);6-pyridin-2-yldibenzofuran-3-carbonitrile;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid
CID 157174718
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine);trifluoromethanesulfonate
CID 157195204
8-[2-[2-[3-Methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]phenyl]-4-[4-[8-[2-[2-[3-methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4-[4-[8-[2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[2-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]-4-[4-[8-[2-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 157196051

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)?
The IUPAC name of bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine) (CID 157130445) is bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine).
What is the SMILES notation for bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)?
The canonical SMILES for bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)?
The InChIKey is ITVWIQNWRBASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H16NO.2C23H14NO.C18H12NO.C12H10N.2C11H8N.2C5H8O2.5Ir/c2*1-16-9-11-17(12-10-16)18-13-14-25-22(15-18)21-7-4-6-20-19-5-2-3-8-23(19)26-24(20)21;2*1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h2*2-6,8-15H,1H3;2*1-10,12-15H;2-6,8-11H,1H3;2-5,7-9H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;;/q8*-1;;;;;;;.
What are the key properties of bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)?
bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine) has a molecular weight of 3205.76 g/mol, XLogP of 39.85, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 157130445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).