4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium

C36H35IrNO3 — CID 162470327

About 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium

4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium (PubChem CID 162470327) has the molecular formula C36H35IrNO3 and a molecular weight of 721.90 g/mol. Its IUPAC name is 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
• PubChem CID: 162470327
• Molecular Formula: C36H35IrNO3
• Molecular Weight: 721.90 g/mol
• Exact Mass: 722.22
• IUPAC Name: 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
• SMILES: [H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir].[c-]1c(-c2nccc3c2ccc2ccccc23)ccc2c1oc1ccccc12
• InChI: InChI=1S/C25H14NO.C11H20O2.Ir/c1-2-6-18-16(5-1)9-12-22-19(18)13-14-26-25(22)17-10-11-21-20-7-3-4-8-23(20)27-24(21)15-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-14H;7,12H,1-6H3;/q-1;;/p+1/b;8-7-
• InChIKey: YTZDGOZGMHWENW-HXIBTQJOSA-O
• XLogP: 9.82
• TPSA: 67.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

The IUPAC name of 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium (CID 162470327) is 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium.

What is the SMILES notation for 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

The canonical SMILES for 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium is [H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir].[c-]1c(-c2nccc3c2ccc2ccccc23)ccc2c1oc1ccccc12.

What is the InChIKey of 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

The InChIKey is YTZDGOZGMHWENW-HXIBTQJOSA-O. The full InChI is InChI=1S/C25H14NO.C11H20O2.Ir/c1-2-6-18-16(5-1)9-12-22-19(18)13-14-26-25(22)17-10-11-21-20-7-3-4-8-23(20)27-24(21)15-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-14H;7,12H,1-6H3;/q-1;;/p+1/b;8-7-;.

What are the key properties of 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium has a molecular weight of 721.90 g/mol, XLogP of 9.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium is sourced from PubChem (CID 162470327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).