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

C83H56IrN3 — CID 155609115

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

iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 155609115) has the molecular formula C83H56IrN3 and a molecular weight of 1287.60 g/mol. Its IUPAC name is iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 155609115
• Molecular Formula: C83H56IrN3
• Molecular Weight: 1287.60 g/mol
• Exact Mass: 1287.41
• IUPAC Name: iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• SMILES: Cc1cc(-c2[c-]cc(-c3ccccc3-c3cc(Cc4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)c(-c3ccccc3)c2)ncc1-c1ccccc1.[Ir+3]
• InChI: InChI=1S/C83H56N3.Ir/c1-57-48-83(86-56-80(57)62-30-12-5-13-31-62)66-42-45-76(79(55-66)61-28-10-4-11-29-61)73-37-19-17-35-71(73)68-51-58(49-63-32-14-15-33-69(63)74-43-40-64(81-38-20-22-46-84-81)53-77(74)59-24-6-2-7-25-59)50-67(52-68)70-34-16-18-36-72(70)75-44-41-65(82-39-21-23-47-85-82)54-78(75)60-26-8-3-9-27-60;/h2-39,43-48,50-56H,49H2,1H3;/q-3;+3
• InChIKey: GDWBJDQXHYWKKT-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.60
LogP ≤ 5	21.17
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+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (CID 155609115) is iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is Cc1cc(-c2[c-]cc(-c3ccccc3-c3cc(Cc4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)c(-c3ccccc3)c2)ncc1-c1ccccc1.[Ir+3].

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

The InChIKey is GDWBJDQXHYWKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H56N3.Ir/c1-57-48-83(86-56-80(57)62-30-12-5-13-31-62)66-42-45-76(79(55-66)61-28-10-4-11-29-61)73-37-19-17-35-71(73)68-51-58(49-63-32-14-15-33-69(63)74-43-40-64(81-38-20-22-46-84-81)53-77(74)59-24-6-2-7-25-59)50-67(52-68)70-34-16-18-36-72(70)75-44-41-65(82-39-21-23-47-85-82)54-78(75)60-26-8-3-9-27-60;/h2-39,43-48,50-56H,49H2,1H3;/q-3;+3.

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

iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 1287.60 g/mol, XLogP of 21.17, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 155609115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).