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

C51H46IrN2-2 — CID 169048554

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

iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 169048554) has the molecular formula C51H46IrN2-2 and a molecular weight of 879.16 g/mol. Its IUPAC name is iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 169048554
• Molecular Formula: C51H46IrN2-2
• Molecular Weight: 879.16 g/mol
• Exact Mass: 879.33
• IUPAC Name: iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• SMILES: Cc1ccc(-c2[c-]cc(CCc3cc(C)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc(C7(C)CCCCC7)cc6)ccn5)cc4)c3)cc2)nc1.[Ir]
• InChI: InChI=1S/C51H46N2.Ir/c1-36-11-26-49(53-35-36)42-16-14-38(15-17-42)12-13-39-31-37(2)32-45(33-39)48-10-6-5-9-47(48)41-18-20-43(21-19-41)50-34-44(27-30-52-50)40-22-24-46(25-23-40)51(3)28-7-4-8-29-51;/h5-6,9-11,14-16,18-20,22-27,30-35H,4,7-8,12-13,28-29H2,1-3H3;/q-2
• InChIKey: INXGYGINXCEHIE-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	13.03
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;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (CID 169048554) is iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is Cc1ccc(-c2[c-]cc(CCc3cc(C)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc(C7(C)CCCCC7)cc6)ccn5)cc4)c3)cc2)nc1.[Ir].

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

The InChIKey is INXGYGINXCEHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N2.Ir/c1-36-11-26-49(53-35-36)42-16-14-38(15-17-42)12-13-39-31-37(2)32-45(33-39)48-10-6-5-9-47(48)41-18-20-43(21-19-41)50-34-44(27-30-52-50)40-22-24-46(25-23-40)51(3)28-7-4-8-29-51;/h5-6,9-11,14-16,18-20,22-27,30-35H,4,7-8,12-13,28-29H2,1-3H3;/q-2;.

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

iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 879.16 g/mol, XLogP of 13.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 169048554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).