6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C34H40IrNO4- — CID 153460660

About 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 153460660) has the molecular formula C34H40IrNO4- and a molecular weight of 718.91 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 153460660
• Molecular Formula: C34H40IrNO4-
• Molecular Weight: 718.91 g/mol
• Exact Mass: 719.26
• IUPAC Name: 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(Oc2cc3oc(-c4ccccc4)cc3cn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H16NO2.C13H24O2.Ir/c1-14-8-15(2)10-18(9-14)23-21-12-20-17(13-22-21)11-19(24-20)16-6-4-3-5-7-16;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-9,11-13H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: XRJPYXDPMKHDKW-MEILSSRFSA-N
• XLogP: 9.57
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	9.57
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-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 153460660) is 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(Oc2cc3oc(-c4ccccc4)cc3cn2)cc(C)c1.[Ir].

What is the InChIKey of 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is XRJPYXDPMKHDKW-MEILSSRFSA-N. The full InChI is InChI=1S/C21H16NO2.C13H24O2.Ir/c1-14-8-15(2)10-18(9-14)23-21-12-20-17(13-22-21)11-19(24-20)16-6-4-3-5-7-16;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-9,11-13H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 718.91 g/mol, XLogP of 9.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 153460660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).