4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

C52H48IrN2-2 — CID 169048457

About 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169048457) has the molecular formula C52H48IrN2-2 and a molecular weight of 897.21 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169048457
• Molecular Formula: C52H48IrN2-2
• Molecular Weight: 897.21 g/mol
• Exact Mass: 897.37
• IUPAC Name: 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])(c1c[c-]c(-c2ccccn2)cc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)ccn3)cc2)c1.[Ir]
• InChI: InChI=1S/C52H48N2.Ir/c1-35-30-37(16-15-36-17-19-39(20-18-36)48-14-10-11-28-53-48)32-43(31-35)45-13-9-8-12-44(45)38-21-23-40(24-22-38)49-34-42(27-29-54-49)41-25-26-46-47(33-41)51(4,5)52(6,7)50(46,2)3;/h8-14,17-19,21-23,25-34H,15-16H2,1-7H3;/q-2;/i15D2,16D2
• InChIKey: LSMOGKRVBLJIKM-JWIOGAFXSA-N
• XLogP: 13.10
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.21
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 169048457) is 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])(c1c[c-]c(-c2ccccn2)cc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)ccn3)cc2)c1.[Ir].

What is the InChIKey of 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is LSMOGKRVBLJIKM-JWIOGAFXSA-N. The full InChI is InChI=1S/C52H48N2.Ir/c1-35-30-37(16-15-36-17-19-39(20-18-36)48-14-10-11-28-53-48)32-43(31-35)45-13-9-8-12-44(45)38-21-23-40(24-22-38)49-34-42(27-29-54-49)41-25-26-46-47(33-41)51(4,5)52(6,7)50(46,2)3;/h8-14,17-19,21-23,25-34H,15-16H2,1-7H3;/q-2;/i15D2,16D2;.

What are the key properties of 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 897.21 g/mol, XLogP of 13.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169048457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).