6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium

C31H21F3IrN3- — CID 59358910

IUPAC6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
SMILESCC(C)(c1ccc2c(c1)c1ccc[c-]c1n1ncc(C(F)(F)F)c21)n1c2ccccc2c2ccccc21.[Ir]
InChIInChI=1S/C31H21F3N3.Ir/c1-30(2,36-26-12-6-3-9-20(26)21-10-4-7-13-27(21)36)19-15-16-23-24(17-19)22-11-5-8-14-28(22)37-29(23)25(18-35-37)31(32,33)34;/h3-13,15-18H,1-2H3;/q-1;
InChIKeyKDKAONIPWYCXMG-UHFFFAOYSA-N
MW684.74 g/mol
LogP8.35
Rot. Bonds2

About 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium

6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (PubChem CID 59358910) has the molecular formula C31H21F3IrN3- and a molecular weight of 684.74 g/mol. Its IUPAC name is 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.

Molecular Properties

Compound Name6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
PubChem CID59358910
Molecular FormulaC31H21F3IrN3-
Molecular Weight684.74 g/mol
Exact Mass685.13
IUPAC Name6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
SMILESCC(C)(c1ccc2c(c1)c1ccc[c-]c1n1ncc(C(F)(F)F)c21)n1c2ccccc2c2ccccc21.[Ir]
InChIInChI=1S/C31H21F3N3.Ir/c1-30(2,36-26-12-6-3-9-20(26)21-10-4-7-13-27(21)36)19-15-16-23-24(17-19)22-11-5-8-14-28(22)37-29(23)25(18-35-37)31(32,33)34;/h3-13,15-18H,1-2H3;/q-1;
InChIKeyKDKAONIPWYCXMG-UHFFFAOYSA-N
XLogP8.35
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The IUPAC name of 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (CID 59358910) is 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.
What is the SMILES notation for 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The canonical SMILES for 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium is CC(C)(c1ccc2c(c1)c1ccc[c-]c1n1ncc(C(F)(F)F)c21)n1c2ccccc2c2ccccc21.[Ir].
What is the InChIKey of 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The InChIKey is KDKAONIPWYCXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N3.Ir/c1-30(2,36-26-12-6-3-9-20(26)21-10-4-7-13-27(21)36)19-15-16-23-24(17-19)22-11-5-8-14-28(22)37-29(23)25(18-35-37)31(32,33)34;/h3-13,15-18H,1-2H3;/q-1;.
What are the key properties of 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium has a molecular weight of 684.74 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium is sourced from PubChem (CID 59358910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).