iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate

C55H49IrN4O2 — CID 59066837

About iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate

iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate (PubChem CID 59066837) has the molecular formula C55H49IrN4O2 and a molecular weight of 990.24 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate.

Molecular Properties

• Compound Name: iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate
• PubChem CID: 59066837
• Molecular Formula: C55H49IrN4O2
• Molecular Weight: 990.24 g/mol
• Exact Mass: 990.35
• IUPAC Name: iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate
• SMILES: CCC(CC(C)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1)N1c2ccccc2Cc2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C33H33N2O2.2C11H8N.Ir/c1-3-29(35-31-16-6-4-12-27(31)23-28-13-5-7-17-32(28)35)21-24(2)33(36)37-20-18-25-11-10-14-26(22-25)30-15-8-9-19-34-30;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-13,15-17,19,22,24,29H,3,18,20-21,23H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: ZRSCIBXIZLOIHE-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.24
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate?

The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate (CID 59066837) is iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate.

What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate?

The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate is CCC(CC(C)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1)N1c2ccccc2Cc2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate?

The InChIKey is ZRSCIBXIZLOIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2O2.2C11H8N.Ir/c1-3-29(35-31-16-6-4-12-27(31)23-28-13-5-7-17-32(28)35)21-24(2)33(36)37-20-18-25-11-10-14-26(22-25)30-15-8-9-19-34-30;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-13,15-17,19,22,24,29H,3,18,20-21,23H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate?

iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate has a molecular weight of 990.24 g/mol, XLogP of 12.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-(9H-acridin-10-yl)-2-methylhexanoate is sourced from PubChem (CID 59066837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).