5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine

C38H33IrN5OS2-2 — CID 153468358

About 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine

5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine (PubChem CID 153468358) has the molecular formula C38H33IrN5OS2-2 and a molecular weight of 832.07 g/mol. Its IUPAC name is 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine.

Molecular Properties

• Compound Name: 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine
• PubChem CID: 153468358
• Molecular Formula: C38H33IrN5OS2-2
• Molecular Weight: 832.07 g/mol
• Exact Mass: 832.18
• IUPAC Name: 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine
• SMILES: [Ir].[c-]1ccc2c(oc3ccc(C4CCCC4)cc32)c1-c1ccc(C2CCCCC2)cn1.[c-]1ccsc1-c1nnc(-c2cccs2)nn1
• InChI: InChI=1S/C28H28NO.C10H5N4S2.Ir/c1-2-7-20(8-3-1)22-13-15-26(29-18-22)24-12-6-11-23-25-17-21(19-9-4-5-10-19)14-16-27(25)30-28(23)24;1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8;/h6,11,13-20H,1-5,7-10H2;1-3,5-6H;/q2*-1
• InChIKey: MWQUWVRYZNQJML-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 77.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.07
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?

The IUPAC name of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine (CID 153468358) is 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine.

What is the SMILES notation for 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?

The canonical SMILES for 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine is [Ir].[c-]1ccc2c(oc3ccc(C4CCCC4)cc32)c1-c1ccc(C2CCCCC2)cn1.[c-]1ccsc1-c1nnc(-c2cccs2)nn1.

What is the InChIKey of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?

The InChIKey is MWQUWVRYZNQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO.C10H5N4S2.Ir/c1-2-7-20(8-3-1)22-13-15-26(29-18-22)24-12-6-11-23-25-17-21(19-9-4-5-10-19)14-16-27(25)30-28(23)24;1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8;/h6,11,13-20H,1-5,7-10H2;1-3,5-6H;/q2*-1;.

What are the key properties of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?

5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine has a molecular weight of 832.07 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine is sourced from PubChem (CID 153468358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).