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

C58H59IrN4- — CID 160802426

IUPAC3-[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
SMILESCC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3[c-]cccc3c3ccccc3n12.CC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3ccccc3c3ccccc3n12.[Ir]
InChIInChI=1S/C29H30N2.C29H29N2.Ir/c2*1-19(2)16-21-10-9-11-22(17-20(3)4)28(21)27-18-30-29-25-14-6-5-12-23(25)24-13-7-8-15-26(24)31(27)29;/h5-15,18-20H,16-17H2,1-4H3;5-13,15,18-20H,16-17H2,1-4H3;/q;-1;
InChIKeyZNQIXCQWFHLWAD-UHFFFAOYSA-N
MW1004.35 g/mol
LogP15.21
Rot. Bonds10

About 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

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 (PubChem CID 160802426) has the molecular formula C58H59IrN4- and a molecular weight of 1004.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID160802426
Molecular FormulaC58H59IrN4-
Molecular Weight1004.35 g/mol
Exact Mass1004.44
IUPAC Name3-[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
SMILESCC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3[c-]cccc3c3ccccc3n12.CC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3ccccc3c3ccccc3n12.[Ir]
InChIInChI=1S/C29H30N2.C29H29N2.Ir/c2*1-19(2)16-21-10-9-11-22(17-20(3)4)28(21)27-18-30-29-25-14-6-5-12-23(25)24-13-7-8-15-26(24)31(27)29;/h5-15,18-20H,16-17H2,1-4H3;5-13,15,18-20H,16-17H2,1-4H3;/q;-1;
InChIKeyZNQIXCQWFHLWAD-UHFFFAOYSA-N
XLogP15.21
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.35
LogP ≤ 515.21
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

magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine
CID 157249771
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]-12-butan-2-ylimidazo[1,2-f]phenanthridine
CID 144782387
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
CID 58944095
CID 58944095
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799
iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
carbanide;3-(2-carbazol-9-ylpropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;yttrium
CID 58162789
3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59365993
7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58162565
carbanide;3-(2,6-diphenyl-4-propan-2-ylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;yttrium
CID 58162748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3[c-]cccc3c3ccccc3n12.CC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3ccccc3c3ccccc3n12.[Ir].
What is the InChIKey of 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?
The InChIKey is ZNQIXCQWFHLWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2.C29H29N2.Ir/c2*1-19(2)16-21-10-9-11-22(17-20(3)4)28(21)27-18-30-29-25-14-6-5-12-23(25)24-13-7-8-15-26(24)31(27)29;/h5-15,18-20H,16-17H2,1-4H3;5-13,15,18-20H,16-17H2,1-4H3;/q;-1;.
What are the key properties of 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?
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 has a molecular weight of 1004.35 g/mol, XLogP of 15.21, 10 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]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 160802426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).