2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine

C38H38IrN2-2 — CID 140790010

About 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine

2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine (PubChem CID 140790010) has the molecular formula C38H38IrN2-2 and a molecular weight of 714.95 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
• PubChem CID: 140790010
• Molecular Formula: C38H38IrN2-2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 715.27
• IUPAC Name: 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3ccccn3)[c-]cc21.Cc1cccc(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir]
• InChI: InChI=1S/C19H22N.C19H16N.Ir/c1-18(2)10-11-19(3,4)16-13-14(8-9-15(16)18)17-7-5-6-12-20-17;1-14-7-5-8-15(2)19(14)17-10-6-9-16(13-17)18-11-3-4-12-20-18;/h5-7,9,12-13H,10-11H2,1-4H3;3-8,10-13H,1-2H3;/q2*-1
• InChIKey: JYAQETHJAMUZPR-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine (CID 140790010) is 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine.

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

The canonical SMILES for 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine is CC1(C)CCC(C)(C)c2cc(-c3ccccn3)[c-]cc21.Cc1cccc(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir].

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

The InChIKey is JYAQETHJAMUZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N.C19H16N.Ir/c1-18(2)10-11-19(3,4)16-13-14(8-9-15(16)18)17-7-5-6-12-20-17;1-14-7-5-8-15(2)19(14)17-10-6-9-16(13-17)18-11-3-4-12-20-18;/h5-7,9,12-13H,10-11H2,1-4H3;3-8,10-13H,1-2H3;/q2*-1;.

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

2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine has a molecular weight of 714.95 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine is sourced from PubChem (CID 140790010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).