4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium

C41H38IrN2-2 — CID 171746784

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 171746784) has the molecular formula C41H38IrN2-2 and a molecular weight of 750.99 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 171746784
• Molecular Formula: C41H38IrN2-2
• Molecular Weight: 750.99 g/mol
• Exact Mass: 751.27
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cccc(C)c1-c1c[c-]c(-c2ccc(-c3c(C)cccc3C)cn2)cc1.[Ir]
• InChI: InChI=1S/C27H24N.C14H14N.Ir/c1-18-7-5-8-19(2)26(18)23-13-11-22(12-14-23)25-16-15-24(17-28-25)27-20(3)9-6-10-21(27)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h5-11,13-17H,1-4H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: IBBGUPBGBOMFLP-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.99
LogP ≤ 5	10.59
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 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium (CID 171746784) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cccc(C)c1-c1c[c-]c(-c2ccc(-c3c(C)cccc3C)cn2)cc1.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is IBBGUPBGBOMFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N.C14H14N.Ir/c1-18-7-5-8-19(2)26(18)23-13-11-22(12-14-23)25-16-15-24(17-28-25)27-20(3)9-6-10-21(27)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h5-11,13-17H,1-4H3;4-6,8-9H,1-3H3;/q2*-1;.

What are the key properties of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium?

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 750.99 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 171746784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).