iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline

C38H40IrN2O2-2 — CID 168815579

About iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline

iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline (PubChem CID 168815579) has the molecular formula C38H40IrN2O2-2 and a molecular weight of 748.97 g/mol. Its IUPAC name is iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline.

Molecular Properties

• Compound Name: iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
• PubChem CID: 168815579
• Molecular Formula: C38H40IrN2O2-2
• Molecular Weight: 748.97 g/mol
• Exact Mass: 749.27
• IUPAC Name: iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
• SMILES: CC(=O)/C=C(/C)[N-]C(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir]
• InChI: InChI=1S/C30H26NO.C8H15NO.Ir/c1-16-10-11-25-22(13-16)28-29(32-25)21-9-7-8-20(27(21)30(28,5)6)23-15-19(4)26-18(3)12-17(2)14-24(26)31-23;1-6(2)9-7(3)5-8(4)10;/h7,9-15H,1-6H3;5-6H,1-4H3,(H,9,10);/q-1;;/p-1
• InChIKey: RXWXRJQWWCKGJR-UHFFFAOYSA-M
• XLogP: 10.25
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	10.25
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 iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline?

The IUPAC name of iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline (CID 168815579) is iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline.

What is the SMILES notation for iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline?

The canonical SMILES for iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline is CC(=O)/C=C(/C)[N-]C(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir].

What is the InChIKey of iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline?

The InChIKey is RXWXRJQWWCKGJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26NO.C8H15NO.Ir/c1-16-10-11-25-22(13-16)28-29(32-25)21-9-7-8-20(27(21)30(28,5)6)23-15-19(4)26-18(3)12-17(2)14-24(26)31-23;1-6(2)9-7(3)5-8(4)10;/h7,9-15H,1-6H3;5-6H,1-4H3,(H,9,10);/q-1;;/p-1.

What are the key properties of iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline?

iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline has a molecular weight of 748.97 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline is sourced from PubChem (CID 168815579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).