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

C61H44IrN3 — CID 165148611

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

2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 165148611) has the molecular formula C61H44IrN3 and a molecular weight of 1011.26 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
• PubChem CID: 165148611
• Molecular Formula: C61H44IrN3
• Molecular Weight: 1011.26 g/mol
• Exact Mass: 1011.32
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)cc3)c2)cn1
• InChI: InChI=1S/C61H44N3.Ir/c1-4-12-48(13-5-1)49-26-28-50(29-27-49)55-36-37-62-61(41-55)54-32-30-51(31-33-54)57-18-10-11-19-58(57)56-39-46(22-20-44-24-34-59(63-42-44)52-14-6-2-7-15-52)38-47(40-56)23-21-45-25-35-60(64-43-45)53-16-8-3-9-17-53;/h1-14,16,18-19,24-32,34-43H,20-23H2;/q-3;+3
• InChIKey: DTGCTCUXXNJXHU-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.26
LogP ≤ 5	14.51
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-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 165148611) is 2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) is [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)cc3)c2)cn1.

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

The InChIKey is DTGCTCUXXNJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N3.Ir/c1-4-12-48(13-5-1)49-26-28-50(29-27-49)55-36-37-62-61(41-55)54-32-30-51(31-33-54)57-18-10-11-19-58(57)56-39-46(22-20-44-24-34-59(63-42-44)52-14-6-2-7-15-52)38-47(40-56)23-21-45-25-35-60(64-43-45)53-16-8-3-9-17-53;/h1-14,16,18-19,24-32,34-43H,20-23H2;/q-3;+3.

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

2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1011.26 g/mol, XLogP of 14.51, 13 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-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 165148611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).