4-[2,6-dimethyl-4-(1-methylcyclohexyl)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

C52H48IrN2-2 — CID 169048518

About 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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-[2,6-dimethyl-4-(1-methylcyclohexyl)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 169048518) has the molecular formula C52H48IrN2-2 and a molecular weight of 893.19 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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-[2,6-dimethyl-4-(1-methylcyclohexyl)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: 169048518
• Molecular Formula: C52H48IrN2-2
• Molecular Weight: 893.19 g/mol
• Exact Mass: 893.35
• IUPAC Name: 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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: Cc1cc(CCc2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4c(C)cc(C5(C)CCCCC5)cc4C)ccn3)cc2)c1.[Ir]
• InChI: InChI=1S/C52H48N2.Ir/c1-36-30-40(16-15-39-17-19-42(20-18-39)49-14-8-11-28-53-49)34-45(31-36)48-13-7-6-12-47(48)41-21-23-43(24-22-41)50-35-44(25-29-54-50)51-37(2)32-46(33-38(51)3)52(4)26-9-5-10-27-52;/h6-8,11-14,17-19,21-23,25,28-35H,5,9-10,15-16,26-27H2,1-4H3;/q-2
• InChIKey: RRHXQNYHVSPUOC-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.19
LogP ≤ 5	13.34
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-[2,6-dimethyl-4-(1-methylcyclohexyl)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-[2,6-dimethyl-4-(1-methylcyclohexyl)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 169048518) is 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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-[2,6-dimethyl-4-(1-methylcyclohexyl)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-[2,6-dimethyl-4-(1-methylcyclohexyl)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 Cc1cc(CCc2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4c(C)cc(C5(C)CCCCC5)cc4C)ccn3)cc2)c1.[Ir].

What is the InChIKey of 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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 RRHXQNYHVSPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N2.Ir/c1-36-30-40(16-15-39-17-19-42(20-18-39)49-14-8-11-28-53-49)34-45(31-36)48-13-7-6-12-47(48)41-21-23-43(24-22-41)50-35-44(25-29-54-50)51-37(2)32-46(33-38(51)3)52(4)26-9-5-10-27-52;/h6-8,11-14,17-19,21-23,25,28-35H,5,9-10,15-16,26-27H2,1-4H3;/q-2;.

What are the key properties of 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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-[2,6-dimethyl-4-(1-methylcyclohexyl)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 893.19 g/mol, XLogP of 13.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dimethyl-4-(1-methylcyclohexyl)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 169048518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).