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

C30H16F6IrN3- — CID 59358324

IUPAC3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
SMILESFC(F)(F)C(c1cnn2c3[c-]cccc3c3ccccc3c12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir]
InChIInChI=1S/C30H16F6N3.Ir/c31-29(32,33)28(30(34,35)36,38-24-14-6-3-11-20(24)21-12-4-7-15-25(21)38)23-17-37-39-26-16-8-5-10-19(26)18-9-1-2-13-22(18)27(23)39;/h1-15,17H;/q-1;
InChIKeyGNAFBPAMPWTACZ-UHFFFAOYSA-N
MW724.68 g/mol
LogP8.41
Rot. Bonds2

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

3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (PubChem CID 59358324) has the molecular formula C30H16F6IrN3- and a molecular weight of 724.68 g/mol. Its IUPAC name is 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.

Molecular Properties

Compound Name3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
PubChem CID59358324
Molecular FormulaC30H16F6IrN3-
Molecular Weight724.68 g/mol
Exact Mass725.09
IUPAC Name3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
SMILESFC(F)(F)C(c1cnn2c3[c-]cccc3c3ccccc3c12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir]
InChIInChI=1S/C30H16F6N3.Ir/c31-29(32,33)28(30(34,35)36,38-24-14-6-3-11-20(24)21-12-4-7-15-25(21)38)23-17-37-39-26-16-8-5-10-19(26)18-9-1-2-13-22(18)27(23)39;/h1-15,17H;/q-1;
InChIKeyGNAFBPAMPWTACZ-UHFFFAOYSA-N
XLogP8.41
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 58.41
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 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The IUPAC name of 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (CID 59358324) is 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.
What is the SMILES notation for 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The canonical SMILES for 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium is FC(F)(F)C(c1cnn2c3[c-]cccc3c3ccccc3c12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir].
What is the InChIKey of 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The InChIKey is GNAFBPAMPWTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6N3.Ir/c31-29(32,33)28(30(34,35)36,38-24-14-6-3-11-20(24)21-12-4-7-15-25(21)38)23-17-37-39-26-16-8-5-10-19(26)18-9-1-2-13-22(18)27(23)39;/h1-15,17H;/q-1;.
What are the key properties of 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium has a molecular weight of 724.68 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium is sourced from PubChem (CID 59358324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).