3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)

C74H45IrN4O — CID 153458444

IUPAC3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)
SMILES[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]c5c(nc4)oc4ccccc45)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1
InChIInChI=1S/C74H45N4O.Ir/c1-4-18-49(19-5-1)50-32-34-51(35-33-50)67-44-72(59-43-68-66-30-16-17-31-73(66)79-74(68)78-47-59)77-48-69(67)65-29-15-14-28-64(65)58-41-56(62-26-12-10-24-60(62)54-36-38-70(75-45-54)52-20-6-2-7-21-52)40-57(42-58)63-27-13-11-25-61(63)55-37-39-71(76-46-55)53-22-8-3-9-23-53;/h1-20,22,24-42,44-48H;/q-3;+3
InChIKeyYPQBSFBBRFAGGM-UHFFFAOYSA-N
MW1198.42 g/mol
LogP18.90
Rot. Bonds11

About 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)

3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+) (PubChem CID 153458444) has the molecular formula C74H45IrN4O and a molecular weight of 1198.42 g/mol. Its IUPAC name is 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+).

Molecular Properties

Compound Name3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)
PubChem CID153458444
Molecular FormulaC74H45IrN4O
Molecular Weight1198.42 g/mol
Exact Mass1198.32
IUPAC Name3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)
SMILES[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]c5c(nc4)oc4ccccc45)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1
InChIInChI=1S/C74H45N4O.Ir/c1-4-18-49(19-5-1)50-32-34-51(35-33-50)67-44-72(59-43-68-66-30-16-17-31-73(66)79-74(68)78-47-59)77-48-69(67)65-29-15-14-28-64(65)58-41-56(62-26-12-10-24-60(62)54-36-38-70(75-45-54)52-20-6-2-7-21-52)40-57(42-58)63-27-13-11-25-61(63)55-37-39-71(76-46-55)53-22-8-3-9-23-53;/h1-20,22,24-42,44-48H;/q-3;+3
InChIKeyYPQBSFBBRFAGGM-UHFFFAOYSA-N
XLogP18.90
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.42
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)?
The IUPAC name of 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+) (CID 153458444) is 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+).
What is the SMILES notation for 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)?
The canonical SMILES for 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+) is [Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]c5c(nc4)oc4ccccc45)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.
What is the InChIKey of 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)?
The InChIKey is YPQBSFBBRFAGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45N4O.Ir/c1-4-18-49(19-5-1)50-32-34-51(35-33-50)67-44-72(59-43-68-66-30-16-17-31-73(66)79-74(68)78-47-59)77-48-69(67)65-29-15-14-28-64(65)58-41-56(62-26-12-10-24-60(62)54-36-38-70(75-45-54)52-20-6-2-7-21-52)40-57(42-58)63-27-13-11-25-61(63)55-37-39-71(76-46-55)53-22-8-3-9-23-53;/h1-20,22,24-42,44-48H;/q-3;+3.
What are the key properties of 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+)?
3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+) has a molecular weight of 1198.42 g/mol, XLogP of 18.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-4H-[1]benzofuro[2,3-b]pyridin-4-ide;iridium(3+) is sourced from PubChem (CID 153458444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).