2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)

C62H37IrN4 — CID 153319864

About 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)

2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+) (PubChem CID 153319864) has the molecular formula C62H37IrN4 and a molecular weight of 1030.22 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+).

Molecular Properties

• Compound Name: 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)
• PubChem CID: 153319864
• Molecular Formula: C62H37IrN4
• Molecular Weight: 1030.22 g/mol
• Exact Mass: 1030.26
• IUPAC Name: 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c4c5ncccc5c5ccccc5c4n3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C62H37N4.Ir/c1-3-16-50(48(14-1)41-25-29-43(30-26-41)58-23-9-11-35-63-58)45-38-46(51-17-4-2-15-49(51)42-27-31-44(32-28-42)59-24-10-12-36-64-59)40-47(39-45)52-18-5-7-20-54(52)60-34-33-57-61-55(22-13-37-65-61)53-19-6-8-21-56(53)62(57)66-60;/h1-29,31,34-40H;/q-3;+3
• InChIKey: OPMXWSZQGLCBFU-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.22
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)?

The IUPAC name of 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+) (CID 153319864) is 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+).

What is the SMILES notation for 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)?

The canonical SMILES for 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c4c5ncccc5c5ccccc5c4n3)c2)ccc1-c1ccccn1.

What is the InChIKey of 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)?

The InChIKey is OPMXWSZQGLCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N4.Ir/c1-3-16-50(48(14-1)41-25-29-43(30-26-41)58-23-9-11-35-63-58)45-38-46(51-17-4-2-15-49(51)42-27-31-44(32-28-42)59-24-10-12-36-64-59)40-47(39-45)52-18-5-7-20-54(52)60-34-33-57-61-55(22-13-37-65-61)53-19-6-8-21-56(53)62(57)66-60;/h1-29,31,34-40H;/q-3;+3.

What are the key properties of 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)?

2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+) has a molecular weight of 1030.22 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+) is sourced from PubChem (CID 153319864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).