2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)

C72H60Ir2N2O6S2-2 — CID 158832346

IUPAC2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc1.Cc1cccc(C)c1-c1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc1.[Ir].[Ir]
InChIInChI=1S/C33H22NOS.C29H22NOS.2C5H8O2.2Ir/c1-20-7-5-8-21(2)32(20)23-15-13-22(14-16-23)30-17-24-19-34-28(18-31(24)36-30)27-11-6-10-26-25-9-3-4-12-29(25)35-33(26)27;1-29(2,3)20-13-11-18(12-14-20)26-15-19-17-30-24(16-27(19)32-26)23-9-6-8-22-21-7-4-5-10-25(21)31-28(22)23;2*1-4(6)3-5(2)7;;/h3-10,12-19H,1-2H3;4-8,10-17H,1-3H3;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyBITVZTHTJKCXRI-UHFFFAOYSA-N
MW1497.85 g/mol
LogP20.31
Rot. Bonds7

About 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)

2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) (PubChem CID 158832346) has the molecular formula C72H60Ir2N2O6S2-2 and a molecular weight of 1497.85 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium).

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
PubChem CID158832346
Molecular FormulaC72H60Ir2N2O6S2-2
Molecular Weight1497.85 g/mol
Exact Mass1498.32
IUPAC Name2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc1.Cc1cccc(C)c1-c1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc1.[Ir].[Ir]
InChIInChI=1S/C33H22NOS.C29H22NOS.2C5H8O2.2Ir/c1-20-7-5-8-21(2)32(20)23-15-13-22(14-16-23)30-17-24-19-34-28(18-31(24)36-30)27-11-6-10-26-25-9-3-4-12-29(25)35-33(26)27;1-29(2,3)20-13-11-18(12-14-20)26-15-19-17-30-24(16-27(19)32-26)23-9-6-8-22-21-7-4-5-10-25(21)31-28(22)23;2*1-4(6)3-5(2)7;;/h3-10,12-19H,1-2H3;4-8,10-17H,1-3H3;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyBITVZTHTJKCXRI-UHFFFAOYSA-N
XLogP20.31
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.85
LogP ≤ 520.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) 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
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;tetrakis(iridium)
CID 160273940
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
CID 161020065
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500373
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;15-(7-methyl-3H-dibenzofuran-3-id-4-yl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163689927
tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163905677
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The IUPAC name of 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) (CID 158832346) is 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium).
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc1.Cc1cccc(C)c1-c1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc1.[Ir].[Ir].
What is the InChIKey of 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The InChIKey is BITVZTHTJKCXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22NOS.C29H22NOS.2C5H8O2.2Ir/c1-20-7-5-8-21(2)32(20)23-15-13-22(14-16-23)30-17-24-19-34-28(18-31(24)36-30)27-11-6-10-26-25-9-3-4-12-29(25)35-33(26)27;1-29(2,3)20-13-11-18(12-14-20)26-15-19-17-30-24(16-27(19)32-26)23-9-6-8-22-21-7-4-5-10-25(21)31-28(22)23;2*1-4(6)3-5(2)7;;/h3-10,12-19H,1-2H3;4-8,10-17H,1-3H3;2*3,6H,1-2H3;;/q2*-1;;;;.
What are the key properties of 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) has a molecular weight of 1497.85 g/mol, XLogP of 20.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-(3H-dibenzofuran-3-id-4-yl)thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) is sourced from PubChem (CID 158832346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).