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

C67H48IrN3 — CID 165148822

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+) (PubChem CID 165148822) has the molecular formula C67H48IrN3 and a molecular weight of 1087.36 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
• PubChem CID: 165148822
• Molecular Formula: C67H48IrN3
• Molecular Weight: 1087.36 g/mol
• Exact Mass: 1087.35
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)ccn4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C67H48N3.Ir/c1-2-11-52(12-3-1)59-13-10-14-60(46-59)53-31-33-54(34-32-53)61-39-42-70-67(47-61)58-37-35-55(36-38-58)63-15-4-5-16-64(63)62-44-50(21-19-48-23-27-56(28-24-48)65-17-6-8-40-68-65)43-51(45-62)22-20-49-25-29-57(30-26-49)66-18-7-9-41-69-66;/h1-18,23-27,29,31-37,39-47H,19-22H2;/q-3;+3
• InChIKey: JUKJSUUIDKPQNM-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.36
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+) (CID 165148822) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)ccn4)cc3)c2)ccc1-c1ccccn1.

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

The InChIKey is JUKJSUUIDKPQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N3.Ir/c1-2-11-52(12-3-1)59-13-10-14-60(46-59)53-31-33-54(34-32-53)61-39-42-70-67(47-61)58-37-35-55(36-38-58)63-15-4-5-16-64(63)62-44-50(21-19-48-23-27-56(28-24-48)65-17-6-8-40-68-65)43-51(45-62)22-20-49-25-29-57(30-26-49)66-18-7-9-41-69-66;/h1-18,23-27,29,31-37,39-47H,19-22H2;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+) has a molecular weight of 1087.36 g/mol, XLogP of 16.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 165148822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).