2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)

C105H66IrN9O3 — CID 156674208

IUPAC2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)
SMILES[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3Oc3cc(-c4ccccc4)cc(-c4ccccn4)n3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3Oc3cc(-c4ccccc4)cc(-c4ccccn4)n3)c2)c(Oc2cc(-c3ccccc3)cc(-c3ccccn3)n2)cc1-c1ccccn1
InChIInChI=1S/C105H66N9O3.Ir/c1-4-28-70(29-5-1)76-61-97(94-43-19-25-55-109-94)112-103(67-76)115-100-64-73(91-40-16-22-52-106-91)46-49-88(100)85-37-13-10-34-82(85)79-58-80(83-35-11-14-38-86(83)89-50-47-74(92-41-17-23-53-107-92)65-101(89)116-104-68-77(71-30-6-2-7-31-71)62-98(113-104)95-44-20-26-56-110-95)60-81(59-79)84-36-12-15-39-87(84)90-51-48-75(93-42-18-24-54-108-93)66-102(90)117-105-69-78(72-32-8-3-9-33-72)63-99(114-105)96-45-21-27-57-111-96;/h1-45,49-69H;/q-3;+3
InChIKeyWBDWDRMEVRUQDJ-UHFFFAOYSA-N
MW1693.96 g/mol
LogP26.02
Rot. Bonds21

About 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)

2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+) (PubChem CID 156674208) has the molecular formula C105H66IrN9O3 and a molecular weight of 1693.96 g/mol. Its IUPAC name is 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+).

Molecular Properties

Compound Name2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)
PubChem CID156674208
Molecular FormulaC105H66IrN9O3
Molecular Weight1693.96 g/mol
Exact Mass1693.49
IUPAC Name2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)
SMILES[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3Oc3cc(-c4ccccc4)cc(-c4ccccn4)n3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3Oc3cc(-c4ccccc4)cc(-c4ccccn4)n3)c2)c(Oc2cc(-c3ccccc3)cc(-c3ccccn3)n2)cc1-c1ccccn1
InChIInChI=1S/C105H66N9O3.Ir/c1-4-28-70(29-5-1)76-61-97(94-43-19-25-55-109-94)112-103(67-76)115-100-64-73(91-40-16-22-52-106-91)46-49-88(100)85-37-13-10-34-82(85)79-58-80(83-35-11-14-38-86(83)89-50-47-74(92-41-17-23-53-107-92)65-101(89)116-104-68-77(71-30-6-2-7-31-71)62-98(113-104)95-44-20-26-56-110-95)60-81(59-79)84-36-12-15-39-87(84)90-51-48-75(93-42-18-24-54-108-93)66-102(90)117-105-69-78(72-32-8-3-9-33-72)63-99(114-105)96-45-21-27-57-111-96;/h1-45,49-69H;/q-3;+3
InChIKeyWBDWDRMEVRUQDJ-UHFFFAOYSA-N
XLogP26.02
TPSA143.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.96
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)?
The IUPAC name of 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+) (CID 156674208) is 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+).
What is the SMILES notation for 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)?
The canonical SMILES for 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3Oc3cc(-c4ccccc4)cc(-c4ccccn4)n3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3Oc3cc(-c4ccccc4)cc(-c4ccccn4)n3)c2)c(Oc2cc(-c3ccccc3)cc(-c3ccccn3)n2)cc1-c1ccccn1.
What is the InChIKey of 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)?
The InChIKey is WBDWDRMEVRUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H66N9O3.Ir/c1-4-28-70(29-5-1)76-61-97(94-43-19-25-55-109-94)112-103(67-76)115-100-64-73(91-40-16-22-52-106-91)46-49-88(100)85-37-13-10-34-82(85)79-58-80(83-35-11-14-38-86(83)89-50-47-74(92-41-17-23-53-107-92)65-101(89)116-104-68-77(71-30-6-2-7-31-71)62-98(113-104)95-44-20-26-56-110-95)60-81(59-79)84-36-12-15-39-87(84)90-51-48-75(93-42-18-24-54-108-93)66-102(90)117-105-69-78(72-32-8-3-9-33-72)63-99(114-105)96-45-21-27-57-111-96;/h1-45,49-69H;/q-3;+3.
What are the key properties of 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+)?
2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+) has a molecular weight of 1693.96 g/mol, XLogP of 26.02, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3,5-bis[2-[2-[(4-phenyl-6-pyridin-2-yl-2-pyridinyl)oxy]-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]oxy-4-phenyl-6-pyridin-2-ylpyridine;iridium(3+) is sourced from PubChem (CID 156674208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).