iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C31H19F3IrN6-2 — CID 58019464

IUPACiridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C23H15N2.C8H4F3N4.Ir/c1-15-7-6-8-16(13-15)21-14-24-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)23(22)25-21;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-10,12-14H,1H3;1-4H;/q2*-1;
InChIKeyDRLGGNSXEJNXPU-UHFFFAOYSA-N
MW724.75 g/mol
LogP7.22
Rot. Bonds2

About iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58019464) has the molecular formula C31H19F3IrN6-2 and a molecular weight of 724.75 g/mol. Its IUPAC name is iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nameiridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58019464
Molecular FormulaC31H19F3IrN6-2
Molecular Weight724.75 g/mol
Exact Mass725.13
IUPAC Nameiridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C23H15N2.C8H4F3N4.Ir/c1-15-7-6-8-16(13-15)21-14-24-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)23(22)25-21;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-10,12-14H,1H3;1-4H;/q2*-1;
InChIKeyDRLGGNSXEJNXPU-UHFFFAOYSA-N
XLogP7.22
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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(8S)-2-[(E)-2-[6-fluoro-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
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(8R)-2-[(E)-2-[6-fluoro-5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
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Frequently Asked Questions

What is the IUPAC name of iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58019464) is iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1cccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].
What is the InChIKey of iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is DRLGGNSXEJNXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N2.C8H4F3N4.Ir/c1-15-7-6-8-16(13-15)21-14-24-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)23(22)25-21;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-10,12-14H,1H3;1-4H;/q2*-1;.
What are the key properties of iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 724.75 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58019464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).