2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

C48H42IrN- — CID 164702463

About 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 164702463) has the molecular formula C48H42IrN- and a molecular weight of 825.09 g/mol. Its IUPAC name is 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 164702463
• Molecular Formula: C48H42IrN-
• Molecular Weight: 825.09 g/mol
• Exact Mass: 825.30
• IUPAC Name: 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: CCCCC(CCc1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir]
• InChI: InChI=1S/C48H42N.Ir/c1-2-3-31-48(45-23-8-5-9-24-45,32-30-37-15-6-4-7-16-37)46-28-26-38(27-29-46)39-17-12-18-40(34-39)41-19-13-20-42(35-41)43-21-14-22-44(36-43)47-25-10-11-33-49-47;/h4-21,23-29,33-36H,2-3,30-32H2,1H3;/q-1
• InChIKey: VULXXAQAWBOIMI-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.09
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 164702463) is 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is CCCCC(CCc1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir].

What is the InChIKey of 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is VULXXAQAWBOIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N.Ir/c1-2-3-31-48(45-23-8-5-9-24-45,32-30-37-15-6-4-7-16-37)46-28-26-38(27-29-46)39-17-12-18-40(34-39)41-19-13-20-42(35-41)43-21-14-22-44(36-43)47-25-10-11-33-49-47;/h4-21,23-29,33-36H,2-3,30-32H2,1H3;/q-1;.

What are the key properties of 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 825.09 g/mol, XLogP of 12.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[4-(1,3-diphenylheptan-3-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 164702463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).