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

C52H48IrN2-2 — CID 169048465

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

iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine (PubChem CID 169048465) has the molecular formula C52H48IrN2-2 and a molecular weight of 893.19 g/mol. Its IUPAC name is iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine.

Molecular Properties

• Compound Name: iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine
• PubChem CID: 169048465
• Molecular Formula: C52H48IrN2-2
• Molecular Weight: 893.19 g/mol
• Exact Mass: 893.35
• IUPAC Name: iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine
• SMILES: Cc1cc(CCc2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc(C5(C)CC(C)CC(C)C5)cc4)ccn3)cc2)c1.[Ir]
• InChI: InChI=1S/C52H48N2.Ir/c1-36-30-40(13-12-39-14-16-43(17-15-39)50-11-7-8-27-53-50)32-46(31-36)49-10-6-5-9-48(49)42-18-20-44(21-19-42)51-33-45(26-28-54-51)41-22-24-47(25-23-41)52(4)34-37(2)29-38(3)35-52;/h5-11,14-16,18-20,22-28,30-33,37-38H,12-13,29,34-35H2,1-4H3;/q-2
• InChIKey: GBNRIMORKMMHDO-UHFFFAOYSA-N
• XLogP: 13.22
• 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	13.22
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 iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine?

The IUPAC name of iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine (CID 169048465) is iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine.

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

The canonical SMILES for iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine is Cc1cc(CCc2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc(C5(C)CC(C)CC(C)C5)cc4)ccn3)cc2)c1.[Ir].

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

The InChIKey is GBNRIMORKMMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N2.Ir/c1-36-30-40(13-12-39-14-16-43(17-15-39)50-11-7-8-27-53-50)32-46(31-36)49-10-6-5-9-48(49)42-18-20-44(21-19-42)51-33-45(26-28-54-51)41-22-24-47(25-23-41)52(4)34-37(2)29-38(3)35-52;/h5-11,14-16,18-20,22-28,30-33,37-38H,12-13,29,34-35H2,1-4H3;/q-2;.

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

iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine has a molecular weight of 893.19 g/mol, XLogP of 13.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(1,3,5-trimethylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 169048465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).