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

C61H44IrN3 — CID 164776191

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

iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (PubChem CID 164776191) has the molecular formula C61H44IrN3 and a molecular weight of 1011.26 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• PubChem CID: 164776191
• Molecular Formula: C61H44IrN3
• Molecular Weight: 1011.26 g/mol
• Exact Mass: 1011.32
• IUPAC Name: iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• SMILES: [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)c2)cn1
• InChI: InChI=1S/C61H44N3.Ir/c1-4-13-48(14-5-1)49-29-31-50(32-30-49)53-19-12-20-54(40-53)61-36-33-55(43-64-61)57-21-10-11-22-58(57)56-38-46(25-23-44-27-34-59(62-41-44)51-15-6-2-7-16-51)37-47(39-56)26-24-45-28-35-60(63-42-45)52-17-8-3-9-18-52;/h1-15,17,19,21-22,27-43H,23-26H2;/q-3;+3
• InChIKey: JZLSSVAWFVMXRX-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 iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The IUPAC name of iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (CID 164776191) is iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

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

The canonical SMILES for iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)c2)cn1.

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

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

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

iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine 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 iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 164776191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).