2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide

C34H32IrN2O2-2 — CID 168815344

About 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide (PubChem CID 168815344) has the molecular formula C34H32IrN2O2-2 and a molecular weight of 692.86 g/mol. Its IUPAC name is 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide.

Molecular Properties

• Compound Name: 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
• PubChem CID: 168815344
• Molecular Formula: C34H32IrN2O2-2
• Molecular Weight: 692.86 g/mol
• Exact Mass: 693.21
• IUPAC Name: 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
• SMILES: CC(=O)/C=C(/C)[N-]C(C)C.CC1(C)c2c(-c3ccc4ccccc4n3)[c-]ccc2-c2oc3ccccc3c21.[Ir]
• InChI: InChI=1S/C26H18NO.C8H15NO.Ir/c1-26(2)23-17(21-15-14-16-8-3-5-12-20(16)27-21)10-7-11-19(23)25-24(26)18-9-4-6-13-22(18)28-25;1-6(2)9-7(3)5-8(4)10;/h3-9,11-15H,1-2H3;5-6H,1-4H3,(H,9,10);/q-1;;/p-1
• InChIKey: RLLDEMWXWPDZGH-UHFFFAOYSA-M
• XLogP: 9.01
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

The IUPAC name of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide (CID 168815344) is 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide.

What is the SMILES notation for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

The canonical SMILES for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide is CC(=O)/C=C(/C)[N-]C(C)C.CC1(C)c2c(-c3ccc4ccccc4n3)[c-]ccc2-c2oc3ccccc3c21.[Ir].

What is the InChIKey of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

The InChIKey is RLLDEMWXWPDZGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18NO.C8H15NO.Ir/c1-26(2)23-17(21-15-14-16-8-3-5-12-20(16)27-21)10-7-11-19(23)25-24(26)18-9-4-6-13-22(18)28-25;1-6(2)9-7(3)5-8(4)10;/h3-9,11-15H,1-2H3;5-6H,1-4H3,(H,9,10);/q-1;;/p-1.

What are the key properties of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide has a molecular weight of 692.86 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide is sourced from PubChem (CID 168815344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).