iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane

C39H42IrN2OSi-2 — CID 164796771

About iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane

iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane (PubChem CID 164796771) has the molecular formula C39H42IrN2OSi-2 and a molecular weight of 775.08 g/mol. Its IUPAC name is iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane.

Molecular Properties

• Compound Name: iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
• PubChem CID: 164796771
• Molecular Formula: C39H42IrN2OSi-2
• Molecular Weight: 775.08 g/mol
• Exact Mass: 775.27
• IUPAC Name: iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
• SMILES: CCC(c1cc(-c2[c-]cc([Si](C)(C)C)c3c2oc2ccccc23)ncc1C)C(C)C.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
• InChI: InChI=1S/C27H32NOSi.C12H10N.Ir/c1-8-19(17(2)3)22-15-23(28-16-18(22)4)20-13-14-25(30(5,6)7)26-21-11-9-10-12-24(21)29-27(20)26;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h9-12,14-17,19H,8H2,1-7H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: KXDOAAMXVVMBDT-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.08
LogP ≤ 5	10.31
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 iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane?

The IUPAC name of iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane (CID 164796771) is iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane.

What is the SMILES notation for iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane?

The canonical SMILES for iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane is CCC(c1cc(-c2[c-]cc([Si](C)(C)C)c3c2oc2ccccc23)ncc1C)C(C)C.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].

What is the InChIKey of iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane?

The InChIKey is KXDOAAMXVVMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NOSi.C12H10N.Ir/c1-8-19(17(2)3)22-15-23(28-16-18(22)4)20-13-14-25(30(5,6)7)26-21-11-9-10-12-24(21)29-27(20)26;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h9-12,14-17,19H,8H2,1-7H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane?

iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane has a molecular weight of 775.08 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane is sourced from PubChem (CID 164796771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).