4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide

C27H28IrN2O2-2 — CID 166570249

About 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide

4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide (PubChem CID 166570249) has the molecular formula C27H28IrN2O2-2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
• PubChem CID: 166570249
• Molecular Formula: C27H28IrN2O2-2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 605.18
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
• SMILES: CC(=O)/C=C(/C)[N-]C(C)C.Cc1[c-]c(-c2nc3ccccc3c3occc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C19H14NO.C8H15NO.Ir/c1-12-9-13(2)11-14(10-12)18-16-7-8-21-19(16)15-5-3-4-6-17(15)20-18;1-6(2)9-7(3)5-8(4)10;/h3-10H,1-2H3;5-6H,1-4H3,(H,9,10);/q-1;;/p-1
• InChIKey: NBRCMWPJUAOGQB-UHFFFAOYSA-M
• XLogP: 7.32
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	7.32
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 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide (CID 166570249) is 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide is CC(=O)/C=C(/C)[N-]C(C)C.Cc1[c-]c(-c2nc3ccccc3c3occc23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

The InChIKey is NBRCMWPJUAOGQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14NO.C8H15NO.Ir/c1-12-9-13(2)11-14(10-12)18-16-7-8-21-19(16)15-5-3-4-6-17(15)20-18;1-6(2)9-7(3)5-8(4)10;/h3-10H,1-2H3;5-6H,1-4H3,(H,9,10);/q-1;;/p-1.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide?

4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide has a molecular weight of 604.75 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-c]quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide is sourced from PubChem (CID 166570249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).