2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+)

C67H46IrN3O — CID 165148226

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-(7-phenyldibenzofuran-4-yl)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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+) (PubChem CID 165148226) has the molecular formula C67H46IrN3O and a molecular weight of 1101.34 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-(7-phenyldibenzofuran-4-yl)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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+)
• PubChem CID: 165148226
• Molecular Formula: C67H46IrN3O
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1101.33
• 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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5cccc6c5oc5cc(-c7ccccc7)ccc56)ccn4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C67H46N3O.Ir/c1-2-11-50(12-3-1)55-35-36-61-62-16-10-15-60(67(62)71-66(61)45-55)56-37-40-70-65(44-56)54-33-31-51(32-34-54)58-13-4-5-14-59(58)57-42-48(21-19-46-23-27-52(28-24-46)63-17-6-8-38-68-63)41-49(43-57)22-20-47-25-29-53(30-26-47)64-18-7-9-39-69-64;/h1-18,23-27,29,31-33,35-45H,19-22H2;/q-3;+3
• InChIKey: IDBICKRCGWETFI-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(7-phenyldibenzofuran-4-yl)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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+) (CID 165148226) 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-(7-phenyldibenzofuran-4-yl)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-(7-phenyldibenzofuran-4-yl)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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5cccc6c5oc5cc(-c7ccccc7)ccc56)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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+)?

The InChIKey is IDBICKRCGWETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N3O.Ir/c1-2-11-50(12-3-1)55-35-36-61-62-16-10-15-60(67(62)71-66(61)45-55)56-37-40-70-65(44-56)54-33-31-51(32-34-54)58-13-4-5-14-59(58)57-42-48(21-19-46-23-27-52(28-24-46)63-17-6-8-38-68-63)41-49(43-57)22-20-47-25-29-53(30-26-47)64-18-7-9-39-69-64;/h1-18,23-27,29,31-33,35-45H,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-(7-phenyldibenzofuran-4-yl)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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+) has a molecular weight of 1101.34 g/mol, XLogP of 16.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 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-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+) is sourced from PubChem (CID 165148226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).