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

C49H42IrN2-2 — CID 169048526

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

4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169048526) has the molecular formula C49H42IrN2-2 and a molecular weight of 852.11 g/mol. Its IUPAC name is 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169048526
• Molecular Formula: C49H42IrN2-2
• Molecular Weight: 852.11 g/mol
• Exact Mass: 852.31
• IUPAC Name: 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C1(c2ccc(-c3ccnc(-c4[c-]cc(-c5ccccc5-c5cc(C)cc(CCc6c[c-]c(-c7ccccn7)cc6)c5)cc4)c3)cc2)CCCCC1.[Ir]
• InChI: InChI=1S/C49H42N2.Ir/c1-35-31-37(15-14-36-16-18-42(19-17-36)48-13-7-8-29-50-48)33-45(32-35)47-12-6-5-11-46(47)41-24-26-43(27-25-41)49-34-44(28-30-51-49)40-22-20-39(21-23-40)38-9-3-2-4-10-38;/h5-8,11-13,16-18,20-26,28-34,38H,2-4,9-10,14-15H2,1H3;/q-2;/i38D
• InChIKey: LPALVIXKDFBORY-XHBCSMCSSA-N
• XLogP: 12.55
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.11
LogP ≤ 5	12.55
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-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 169048526) is 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[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-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is [2H]C1(c2ccc(-c3ccnc(-c4[c-]cc(-c5ccccc5-c5cc(C)cc(CCc6c[c-]c(-c7ccccn7)cc6)c5)cc4)c3)cc2)CCCCC1.[Ir].

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

The InChIKey is LPALVIXKDFBORY-XHBCSMCSSA-N. The full InChI is InChI=1S/C49H42N2.Ir/c1-35-31-37(15-14-36-16-18-42(19-17-36)48-13-7-8-29-50-48)33-45(32-35)47-12-6-5-11-46(47)41-24-26-43(27-25-41)49-34-44(28-30-51-49)40-22-20-39(21-23-40)38-9-3-2-4-10-38;/h5-8,11-13,16-18,20-26,28-34,38H,2-4,9-10,14-15H2,1H3;/q-2;/i38D;.

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

4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 852.11 g/mol, XLogP of 12.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169048526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).