1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium

C48H56IrNO2P-2 — CID 164702201

About 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium

1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium (PubChem CID 164702201) has the molecular formula C48H56IrNO2P-2 and a molecular weight of 902.17 g/mol. Its IUPAC name is 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium.

Molecular Properties

• Compound Name: 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium
• PubChem CID: 164702201
• Molecular Formula: C48H56IrNO2P-2
• Molecular Weight: 902.17 g/mol
• Exact Mass: 902.37
• IUPAC Name: 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium
• SMILES: Cc1[c-]c2c(c(C)c1)COc1cc3c(CC(C)C)cccc3nc1-2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir]
• InChI: InChI=1S/C26H34OP.C22H22NO.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-13(2)8-16-6-5-7-20-17(16)11-21-22(23-20)18-10-14(3)9-15(4)19(18)12-24-21;/h1-4,18-23H,6-17H2;5-7,9,11,13H,8,12H2,1-4H3;/q2*-1
• InChIKey: OOIKMSYMKSKKCG-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.17
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium?

The IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium (CID 164702201) is 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium.

What is the SMILES notation for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium?

The canonical SMILES for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium is Cc1[c-]c2c(c(C)c1)COc1cc3c(CC(C)C)cccc3nc1-2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].

What is the InChIKey of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium?

The InChIKey is OOIKMSYMKSKKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34OP.C22H22NO.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-13(2)8-16-6-5-7-20-17(16)11-21-22(23-20)18-10-14(3)9-15(4)19(18)12-24-21;/h1-4,18-23H,6-17H2;5-7,9,11,13H,8,12H2,1-4H3;/q2*-1;.

What are the key properties of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium?

1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium has a molecular weight of 902.17 g/mol, XLogP of 11.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium is sourced from PubChem (CID 164702201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).