4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C45H44IrN2OSi-2 — CID 166575064

About 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166575064) has the molecular formula C45H44IrN2OSi-2 and a molecular weight of 849.16 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166575064
• Molecular Formula: C45H44IrN2OSi-2
• Molecular Weight: 849.16 g/mol
• Exact Mass: 849.29
• IUPAC Name: 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-c1ccc2c(c1)oc1c(-c3cc(CC4CCCC4)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C31H28NO.C14H16NSi.Ir/c1-20-7-5-8-21(2)30(20)24-13-14-25-26-11-6-12-27(31(26)33-29(25)19-24)28-18-23(15-16-32-28)17-22-9-3-4-10-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-8,11,13-16,18-19,22H,3-4,9-10,17H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: AEPXPXOUUAGKCB-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.16
LogP ≤ 5	11.56
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166575064) is 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-c1ccc2c(c1)oc1c(-c3cc(CC4CCCC4)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is AEPXPXOUUAGKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO.C14H16NSi.Ir/c1-20-7-5-8-21(2)30(20)24-13-14-25-26-11-6-12-27(31(26)33-29(25)19-24)28-18-23(15-16-32-28)17-22-9-3-4-10-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-8,11,13-16,18-19,22H,3-4,9-10,17H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 849.16 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166575064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).