2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide

C42H33IrN3O-2 — CID 176757036

About 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide

2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide (PubChem CID 176757036) has the molecular formula C42H33IrN3O-2 and a molecular weight of 787.96 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide.

Molecular Properties

• Compound Name: 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
• PubChem CID: 176757036
• Molecular Formula: C42H33IrN3O-2
• Molecular Weight: 787.96 g/mol
• Exact Mass: 788.23
• IUPAC Name: 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1cc(-c2ccnc(-c3[c-]c4ccoc4c4ncccc34)c2)cc2ccccc12.[Ir]
• InChI: InChI=1S/C27H17N2O.C15H16N.Ir/c1-17-13-21(14-19-5-2-3-6-22(17)19)18-8-11-28-25(16-18)24-15-20-9-12-30-27(20)26-23(24)7-4-10-29-26;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h2-14,16H,1H3;5,7-9H,1-4H3;/q2*-1
• InChIKey: ISXSOMJIPBBIJJ-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide?

The IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide (CID 176757036) is 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide.

What is the SMILES notation for 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide?

The canonical SMILES for 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1cc(-c2ccnc(-c3[c-]c4ccoc4c4ncccc34)c2)cc2ccccc12.[Ir].

What is the InChIKey of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide?

The InChIKey is ISXSOMJIPBBIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N2O.C15H16N.Ir/c1-17-13-21(14-19-5-2-3-6-22(17)19)18-8-11-28-25(16-18)24-15-20-9-12-30-27(20)26-23(24)7-4-10-29-26;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h2-14,16H,1H3;5,7-9H,1-4H3;/q2*-1;.

What are the key properties of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide?

2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide has a molecular weight of 787.96 g/mol, XLogP of 10.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide is sourced from PubChem (CID 176757036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).