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

C45H39IrN3O-2 — CID 176757387

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

5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (PubChem CID 176757387) has the molecular formula C45H39IrN3O-2 and a molecular weight of 830.04 g/mol. Its IUPAC name is 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

Molecular Properties

• Compound Name: 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
• PubChem CID: 176757387
• Molecular Formula: C45H39IrN3O-2
• Molecular Weight: 830.04 g/mol
• Exact Mass: 830.27
• IUPAC Name: 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
• SMILES: CC(C)(C)c1ccc2c(-c3ccc(-c4[c-]c5ccoc5c5ncccc45)nc3)cccc2c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.[Ir]
• InChI: InChI=1S/C30H23N2O.C15H16N.Ir/c1-30(2,3)22-10-11-24-19(16-22)6-4-7-23(24)21-9-12-27(32-18-21)26-17-20-13-15-33-29(20)28-25(26)8-5-14-31-28;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-16,18H,1-3H3;5,7-9H,1-4H3;/q2*-1
• InChIKey: DONBRCFUAUKGDV-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.04
LogP ≤ 5	11.74
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 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?

The IUPAC name of 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (CID 176757387) is 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

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

The canonical SMILES for 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is CC(C)(C)c1ccc2c(-c3ccc(-c4[c-]c5ccoc5c5ncccc45)nc3)cccc2c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.[Ir].

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

The InChIKey is DONBRCFUAUKGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2O.C15H16N.Ir/c1-30(2,3)22-10-11-24-19(16-22)6-4-7-23(24)21-9-12-27(32-18-21)26-17-20-13-15-33-29(20)28-25(26)8-5-14-31-28;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-16,18H,1-3H3;5,7-9H,1-4H3;/q2*-1;.

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

5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium has a molecular weight of 830.04 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is sourced from PubChem (CID 176757387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).