5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium

C44H45IrN3-2 — CID 155602207

About 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium

5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium (PubChem CID 155602207) has the molecular formula C44H45IrN3-2 and a molecular weight of 808.08 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium
• PubChem CID: 155602207
• Molecular Formula: C44H45IrN3-2
• Molecular Weight: 808.08 g/mol
• Exact Mass: 808.33
• IUPAC Name: 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium
• SMILES: CCCCCCc1cccc(-c2cc[c-]c(-c3ccc(N(C)C)cn3)c2)c1.Cc1cccc(C)c1-c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C25H29N2.C19H16N.Ir/c1-4-5-6-7-10-20-11-8-12-21(17-20)22-13-9-14-23(18-22)25-16-15-24(19-26-25)27(2)3;1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;/h8-9,11-13,15-19H,4-7,10H2,1-3H3;3-9,11-13H,1-2H3;/q2*-1
• InChIKey: IOQVHPKGXWQZAQ-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.08
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium?

The IUPAC name of 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium (CID 155602207) is 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium?

The canonical SMILES for 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium is CCCCCCc1cccc(-c2cc[c-]c(-c3ccc(N(C)C)cn3)c2)c1.Cc1cccc(C)c1-c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium?

The InChIKey is IOQVHPKGXWQZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2.C19H16N.Ir/c1-4-5-6-7-10-20-11-8-12-21(17-20)22-13-9-14-23(18-22)25-16-15-24(19-26-25)27(2)3;1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;/h8-9,11-13,15-19H,4-7,10H2,1-3H3;3-9,11-13H,1-2H3;/q2*-1;.

What are the key properties of 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium?

5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium has a molecular weight of 808.08 g/mol, XLogP of 11.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium is sourced from PubChem (CID 155602207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).