iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine

C37H34IrN2O-2 — CID 140789886

About iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine

iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 140789886) has the molecular formula C37H34IrN2O-2 and a molecular weight of 714.91 g/mol. Its IUPAC name is iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 140789886
• Molecular Formula: C37H34IrN2O-2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 715.23
• IUPAC Name: iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3cc4oc5ccccc5c4cn3)[c-]cc21.Cc1cccnc1-c1[c-]cccc1.[Ir]
• InChI: InChI=1S/C25H24NO.C12H10N.Ir/c1-24(2)11-12-25(3,4)20-13-16(9-10-19(20)24)21-14-23-18(15-26-21)17-7-5-6-8-22(17)27-23;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h5-8,10,13-15H,11-12H2,1-4H3;2-7,9H,1H3;/q2*-1
• InChIKey: PNTYHVNGTSIHFU-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 140789886) is iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine is CC1(C)CCC(C)(C)c2cc(-c3cc4oc5ccccc5c4cn3)[c-]cc21.Cc1cccnc1-c1[c-]cccc1.[Ir].

What is the InChIKey of iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine?

The InChIKey is PNTYHVNGTSIHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO.C12H10N.Ir/c1-24(2)11-12-25(3,4)20-13-16(9-10-19(20)24)21-14-23-18(15-26-21)17-7-5-6-8-22(17)27-23;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;/h5-8,10,13-15H,11-12H2,1-4H3;2-7,9H,1H3;/q2*-1;.

What are the key properties of iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine?

iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 714.91 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 140789886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).