3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)

C55H49IrN4 — CID 154622290

IUPAC3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)
SMILESCC(C)Cc1cccc(CC(C)C)c1-c1c([C@](C)(c2[c-]cccc2)c2ccccn2)nc2c3[c-]c(C(C)(c4[c-]cccc4)c4ccccn4)ccc3c3ccccc3n12.[Ir+3]
InChIInChI=1S/C55H49N4.Ir/c1-37(2)34-39-20-19-21-40(35-38(3)4)50(39)51-52(55(6,42-24-11-8-12-25-42)49-29-16-18-33-57-49)58-53-46-36-43(30-31-44(46)45-26-13-14-27-47(45)59(51)53)54(5,41-22-9-7-10-23-41)48-28-15-17-32-56-48;/h7-22,24,26-33,37-38H,34-35H2,1-6H3;/q-3;+3/t54?,55-;/m1./s1
InChIKeySEFNXYTWINWEGC-BPFOFUPRSA-N
MW958.24 g/mol
LogP12.60
Rot. Bonds11

About 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)

3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+) (PubChem CID 154622290) has the molecular formula C55H49IrN4 and a molecular weight of 958.24 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+).

Molecular Properties

Compound Name3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)
PubChem CID154622290
Molecular FormulaC55H49IrN4
Molecular Weight958.24 g/mol
Exact Mass958.36
IUPAC Name3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)
SMILESCC(C)Cc1cccc(CC(C)C)c1-c1c([C@](C)(c2[c-]cccc2)c2ccccn2)nc2c3[c-]c(C(C)(c4[c-]cccc4)c4ccccn4)ccc3c3ccccc3n12.[Ir+3]
InChIInChI=1S/C55H49N4.Ir/c1-37(2)34-39-20-19-21-40(35-38(3)4)50(39)51-52(55(6,42-24-11-8-12-25-42)49-29-16-18-33-57-49)58-53-46-36-43(30-31-44(46)45-26-13-14-27-47(45)59(51)53)54(5,41-22-9-7-10-23-41)48-28-15-17-32-56-48;/h7-22,24,26-33,37-38H,34-35H2,1-6H3;/q-3;+3/t54?,55-;/m1./s1
InChIKeySEFNXYTWINWEGC-BPFOFUPRSA-N
XLogP12.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.24
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-bis(2-methylpropyl)phenyl]-2-(2-phenylpropan-2-yl)imidazo[1,2-f]phenanthridine
CID 140760569
3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
iridium(3+);4-phenyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-6-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]pyridine
CID 154622331
3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(3-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide);tris(dimethyl-phenyl-pyridin-2-ylsilane);3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;tetrakis(iridium);2-(phenoxy)pyridine
CID 157300432
tetrakis(3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide);tris(iridium);iridium(3+);1-methyl-9-(1-methylimidazol-2-yl)carbazole;1-methyl-9-(1-phenylimidazol-2-yl)carbazole;1-methyl-3-(2-phenylpropan-2-yl)-2H-imidazol-2-ide;1-methyl-9-[1-(2-propan-2-ylphenyl)imidazol-2-yl]carbazole
CID 162281270
tris(iridium(3+));1-[3-methyl-5-(1-phenyl-1-pyridin-2-ylethyl)benzene-6-id-1-yl]-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]isoquinoline;4-phenyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-6-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]pyridine;3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]isoquinoline
CID 163577402
carbanide;3-(2-carbazol-9-ylpropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;yttrium
CID 58162789
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-phenylimidazole;tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);tris(2-(2-phenylpropan-2-yl)pyridine);9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;9-pyridin-2-yl-1H-carbazol-1-ide
CID 160772982
3-[2,6-bis(2-methylpropyl)phenyl]-12-propan-2-ylimidazo[1,2-f]phenanthridine;ethane
CID 145008568
3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,5-f]phenanthridine
CID 165169299
magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
3-[2,6-bis(2-methylpropyl)phenyl]-12-butan-2-ylimidazo[1,2-f]phenanthridine
CID 144782387

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)?
The IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+) (CID 154622290) is 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+).
What is the SMILES notation for 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)?
The canonical SMILES for 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+) is CC(C)Cc1cccc(CC(C)C)c1-c1c([C@](C)(c2[c-]cccc2)c2ccccn2)nc2c3[c-]c(C(C)(c4[c-]cccc4)c4ccccn4)ccc3c3ccccc3n12.[Ir+3].
What is the InChIKey of 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)?
The InChIKey is SEFNXYTWINWEGC-BPFOFUPRSA-N. The full InChI is InChI=1S/C55H49N4.Ir/c1-37(2)34-39-20-19-21-40(35-38(3)4)50(39)51-52(55(6,42-24-11-8-12-25-42)49-29-16-18-33-57-49)58-53-46-36-43(30-31-44(46)45-26-13-14-27-47(45)59(51)53)54(5,41-22-9-7-10-23-41)48-28-15-17-32-56-48;/h7-22,24,26-33,37-38H,34-35H2,1-6H3;/q-3;+3/t54?,55-;/m1./s1.
What are the key properties of 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)?
3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+) has a molecular weight of 958.24 g/mol, XLogP of 12.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+) is sourced from PubChem (CID 154622290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).