6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)

C72H68Ir2N2O6S2-2 — CID 157423489

IUPAC6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)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)c1cc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1-c1cc2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2s1.[Ir].[Ir]
InChIInChI=1S/2C31H26NOS.2C5H8O2.2Ir/c1-18(2)21-10-7-11-22(19(3)4)30(21)29-15-20-17-32-26(16-28(20)34-29)25-13-8-12-24-23-9-5-6-14-27(23)33-31(24)25;1-18(2)20-12-21(19(3)4)14-22(13-20)29-15-23-17-32-27(16-30(23)34-29)26-10-7-9-25-24-8-5-6-11-28(24)33-31(25)26;2*1-4(6)3-5(2)7;;/h5-12,14-19H,1-4H3;5-9,11-19H,1-4H3;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyLTMNDONBBKECKQ-UHFFFAOYSA-N
MW1505.91 g/mol
LogP21.22
Rot. Bonds10

About 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)

6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) (PubChem CID 157423489) has the molecular formula C72H68Ir2N2O6S2-2 and a molecular weight of 1505.91 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium).

Molecular Properties

Compound Name6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
PubChem CID157423489
Molecular FormulaC72H68Ir2N2O6S2-2
Molecular Weight1505.91 g/mol
Exact Mass1506.38
IUPAC Name6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)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)c1cc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1-c1cc2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2s1.[Ir].[Ir]
InChIInChI=1S/2C31H26NOS.2C5H8O2.2Ir/c1-18(2)21-10-7-11-22(19(3)4)30(21)29-15-20-17-32-26(16-28(20)34-29)25-13-8-12-24-23-9-5-6-14-27(23)33-31(24)25;1-18(2)20-12-21(19(3)4)14-22(13-20)29-15-23-17-32-27(16-30(23)34-29)26-10-7-9-25-24-8-5-6-11-28(24)33-31(25)26;2*1-4(6)3-5(2)7;;/h5-12,14-19H,1-4H3;5-9,11-19H,1-4H3;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyLTMNDONBBKECKQ-UHFFFAOYSA-N
XLogP21.22
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001505.91
LogP ≤ 521.22
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 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
(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
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
CID 165168085
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) (CID 157423489) is 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium).
What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)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)c1cc(-c2cc3cnc(-c4[c-]ccc5c4oc4ccccc45)cc3s2)cc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1-c1cc2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2s1.[Ir].[Ir].
What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The InChIKey is LTMNDONBBKECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H26NOS.2C5H8O2.2Ir/c1-18(2)21-10-7-11-22(19(3)4)30(21)29-15-20-17-32-26(16-28(20)34-29)25-13-8-12-24-23-9-5-6-14-27(23)33-31(24)25;1-18(2)20-12-21(19(3)4)14-22(13-20)29-15-23-17-32-27(16-30(23)34-29)26-10-7-9-25-24-8-5-6-11-28(24)33-31(25)26;2*1-4(6)3-5(2)7;;/h5-12,14-19H,1-4H3;5-9,11-19H,1-4H3;2*3,6H,1-2H3;;/q2*-1;;;;.
What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) has a molecular weight of 1505.91 g/mol, XLogP of 21.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-dibenzofuran-3-id-4-yl)-2-[2,6-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) is sourced from PubChem (CID 157423489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).