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

C36H34IrNO3S- — CID 155626067

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

5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626067) has the molecular formula C36H34IrNO3S- and a molecular weight of 752.96 g/mol. Its IUPAC name is 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626067
• Molecular Formula: C36H34IrNO3S-
• Molecular Weight: 752.96 g/mol
• Exact Mass: 753.19
• IUPAC Name: 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC(C)c1cc(-c2cc3cc(-c4[c-]ccc5c4oc4ccccc45)ncc3s2)cc(C(C)C)c1.[Ir]
• InChI: InChI=1S/C31H26NOS.C5H8O2.Ir/c1-18(2)20-12-21(19(3)4)14-22(13-20)29-16-23-15-27(32-17-30(23)34-29)26-10-7-9-25-24-8-5-6-11-28(24)33-31(25)26;1-4(6)3-5(2)7;/h5-9,11-19H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: IOBCIDPGABHKKM-LWFKIUJUSA-N
• XLogP: 10.61
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626067) is 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)c1cc(-c2cc3cc(-c4[c-]ccc5c4oc4ccccc45)ncc3s2)cc(C(C)C)c1.[Ir].

What is the InChIKey of 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is IOBCIDPGABHKKM-LWFKIUJUSA-N. The full InChI is InChI=1S/C31H26NOS.C5H8O2.Ir/c1-18(2)20-12-21(19(3)4)14-22(13-20)29-16-23-15-27(32-17-30(23)34-29)26-10-7-9-25-24-8-5-6-11-28(24)33-31(25)26;1-4(6)3-5(2)7;/h5-9,11-19H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 752.96 g/mol, XLogP of 10.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).