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

C42H33IrN3O-2 — CID 176757096

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

2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide (PubChem CID 176757096) 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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
• PubChem CID: 176757096
• 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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.[Ir].[c-]1c(-c2cc(Cc3ccc4ccccc4c3)ccn2)c2cccnc2c2occc12
• InChI: InChI=1S/C27H17N2O.C15H16N.Ir/c1-2-5-21-15-18(7-8-20(21)4-1)14-19-9-12-28-25(16-19)24-17-22-10-13-30-27(22)26-23(24)6-3-11-29-26;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h1-13,15-16H,14H2;5,7-9H,1-4H3;/q2*-1
• InChIKey: WQJWNKUZHGVRHG-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	10.37
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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide (CID 176757096) is 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.[Ir].[c-]1c(-c2cc(Cc3ccc4ccccc4c3)ccn2)c2cccnc2c2occc12.

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

The InChIKey is WQJWNKUZHGVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N2O.C15H16N.Ir/c1-2-5-21-15-18(7-8-20(21)4-1)14-19-9-12-28-25(16-19)24-17-22-10-13-30-27(22)26-23(24)6-3-11-29-26;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h1-13,15-16H,14H2;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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide?

2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide has a molecular weight of 787.96 g/mol, XLogP of 10.37, 4 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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide is sourced from PubChem (CID 176757096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).