[C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline

C40H47IrN3O-2 — CID 168815338

About [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline

[C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline (PubChem CID 168815338) has the molecular formula C40H47IrN3O-2 and a molecular weight of 778.05 g/mol. Its IUPAC name is [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;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: [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
• PubChem CID: 168815338
• Molecular Formula: C40H47IrN3O-2
• Molecular Weight: 778.05 g/mol
• Exact Mass: 778.34
• IUPAC Name: [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
• SMILES: CC(C)/N=C(/[N-]C(C)C)C(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir]
• InChI: InChI=1S/C30H26NO.C10H21N2.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;1-7(2)10(11-8(3)4)12-9(5)6;/h7,9-15H,1-6H3;7-9H,1-6H3;/q2*-1
• InChIKey: GGORGJJVOHMYML-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 52.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.05
LogP ≤ 5	11.22
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;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 [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline (CID 168815338) is [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;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 [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;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 [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline is CC(C)/N=C(/[N-]C(C)C)C(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir].

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

The InChIKey is GGORGJJVOHMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO.C10H21N2.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;1-7(2)10(11-8(3)4)12-9(5)6;/h7,9-15H,1-6H3;7-9H,1-6H3;/q2*-1;.

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

[C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;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 778.05 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;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 168815338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).