6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

C96H78Ir3N3O9S3-3 — CID 160953904

IUPAC6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)c(C)c1.Cc1cc(C)cc(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)c1.Cc1ccc(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20NOS.C27H18NOS.C26H16NOS.3C5H8O2.3Ir/c1-16-13-17(2)26(18(3)14-16)25-15-19-11-12-23(29-28(19)31-25)22-9-6-8-21-20-7-4-5-10-24(20)30-27(21)22;1-16-12-17(2)14-19(13-16)25-15-18-10-11-23(28-27(18)30-25)22-8-5-7-21-20-6-3-4-9-24(20)29-26(21)22;1-16-9-11-17(12-10-16)24-15-18-13-14-22(27-26(18)29-24)21-7-4-6-20-19-5-2-3-8-23(19)28-25(20)21;3*1-4(6)3-5(2)7;;;/h4-8,10-15H,1-3H3;3-7,9-15H,1-2H3;2-6,8-15H,1H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyFTMGVDGNCHGJMR-UHFFFAOYSA-N
MW2090.54 g/mol
LogP26.94
Rot. Bonds9

About 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (PubChem CID 160953904) has the molecular formula C96H78Ir3N3O9S3-3 and a molecular weight of 2090.54 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).

Molecular Properties

Compound Name6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
PubChem CID160953904
Molecular FormulaC96H78Ir3N3O9S3-3
Molecular Weight2090.54 g/mol
Exact Mass2091.38
IUPAC Name6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)c(C)c1.Cc1cc(C)cc(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)c1.Cc1ccc(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H20NOS.C27H18NOS.C26H16NOS.3C5H8O2.3Ir/c1-16-13-17(2)26(18(3)14-16)25-15-19-11-12-23(29-28(19)31-25)22-9-6-8-21-20-7-4-5-10-24(20)30-27(21)22;1-16-12-17(2)14-19(13-16)25-15-18-10-11-23(28-27(18)30-25)22-8-5-7-21-20-6-3-4-9-24(20)29-26(21)22;1-16-9-11-17(12-10-16)24-15-18-13-14-22(27-26(18)29-24)21-7-4-6-20-19-5-2-3-8-23(19)28-25(20)21;3*1-4(6)3-5(2)7;;;/h4-8,10-15H,1-3H3;3-7,9-15H,1-2H3;2-6,8-15H,1H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyFTMGVDGNCHGJMR-UHFFFAOYSA-N
XLogP26.94
TPSA189.99 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.54
LogP ≤ 526.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) with MolForge

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Related Compounds

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2-Dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 122677143
2-[4-[8-[4-(1,3-Benzothiazol-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-1,3-benzothiazole
CID 124115186
5-(4-Dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134378
4-Dibenzofuran-2-yl-2-[3-(3-methyl-2-naphthalen-1-yl-1-benzothiophen-5-yl)phenanthren-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 129272093
2-[2-(1,3-Benzothiazol-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl]-1,3-benzothiazole
CID 132101448
6-[6-[3-([1]Benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
CID 138661408
3-Methyl-2,6-diphenyl-4-[3-[6-(6-phenyldibenzothiophen-4-yl)dibenzofuran-1-yl]phenyl]pyridine
CID 144956050
9-[5-(4-Methyl-3,4-dihydrocarbazol-9-yl)thiophen-2-yl]-1-(8-phenyldibenzofuran-2-yl)carbazole
CID 153656454
4-Dibenzothiophen-4-yl-2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-6-(3-phenylphenyl)pyridine
CID 154600037
2-[3-[3-(1,3-Benzothiazol-2-yl)phenyl]phenyl]-14-[3-[2-[4-[3-(14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)phenyl]phenyl]-1,3-benzothiazol-5-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155247029

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (CID 160953904) is 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).
What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)c(C)c1.Cc1cc(C)cc(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)c1.Cc1ccc(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3s2)cc1.[Ir].[Ir].[Ir].
What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The InChIKey is FTMGVDGNCHGJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20NOS.C27H18NOS.C26H16NOS.3C5H8O2.3Ir/c1-16-13-17(2)26(18(3)14-16)25-15-19-11-12-23(29-28(19)31-25)22-9-6-8-21-20-7-4-5-10-24(20)30-27(21)22;1-16-12-17(2)14-19(13-16)25-15-18-10-11-23(28-27(18)30-25)22-8-5-7-21-20-6-3-4-9-24(20)29-26(21)22;1-16-9-11-17(12-10-16)24-15-18-13-14-22(27-26(18)29-24)21-7-4-6-20-19-5-2-3-8-23(19)28-25(20)21;3*1-4(6)3-5(2)7;;;/h4-8,10-15H,1-3H3;3-7,9-15H,1-2H3;2-6,8-15H,1H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) has a molecular weight of 2090.54 g/mol, XLogP of 26.94, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-dibenzofuran-3-id-4-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is sourced from PubChem (CID 160953904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).