6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C33H28IrNO4- — CID 155628678

About 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155628678) has the molecular formula C33H28IrNO4- and a molecular weight of 694.81 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155628678
• Molecular Formula: C33H28IrNO4-
• Molecular Weight: 694.81 g/mol
• Exact Mass: 695.17
• IUPAC Name: 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3o2)c(C)c1.[Ir]
• InChI: InChI=1S/C28H20NO2.C5H8O2.Ir/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;1-4(6)3-5(2)7;/h4-8,10-15H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: AWZAXRORRCAYDB-LWFKIUJUSA-N
• XLogP: 8.82
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	8.82
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 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155628678) is 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc3ccc(-c4[c-]ccc5c4oc4ccccc45)nc3o2)c(C)c1.[Ir].

What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is AWZAXRORRCAYDB-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H20NO2.C5H8O2.Ir/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;1-4(6)3-5(2)7;/h4-8,10-15H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 694.81 g/mol, XLogP of 8.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155628678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).