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

C34H25F3IrN6-2 — CID 58019503

IUPAC3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C26H21N2.C8H4F3N4.Ir/c1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h4-9,11-16H,1-3H3;1-4H;/q2*-1;
InChIKeyPOLRBHWTSPOYOM-UHFFFAOYSA-N
MW766.83 g/mol
LogP8.21
Rot. Bonds2

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

3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58019503) has the molecular formula C34H25F3IrN6-2 and a molecular weight of 766.83 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58019503
Molecular FormulaC34H25F3IrN6-2
Molecular Weight766.83 g/mol
Exact Mass767.17
IUPAC Name3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C26H21N2.C8H4F3N4.Ir/c1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h4-9,11-16H,1-3H3;1-4H;/q2*-1;
InChIKeyPOLRBHWTSPOYOM-UHFFFAOYSA-N
XLogP8.21
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 58.21
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

(8R)-2-[(E)-2-[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
CID 57609167
(8S)-2-[(E)-2-[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
CID 57609210
7,10-ditert-butyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57730134
iridium;3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57730136
iridium;5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57730161
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738126
iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide)
CID 57738166
bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738171
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738214
iridium;bis(1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738297
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-4,5-diphenyl-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738469
iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(1,4,5-trimethyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide)
CID 57738512

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58019503) is 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(C)(C)c1ccc(-c2cnc3c4[c-]cccc4c4ccccc4c3n2)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].
What is the InChIKey of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is POLRBHWTSPOYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2.C8H4F3N4.Ir/c1-26(2,3)18-14-12-17(13-15-18)23-16-27-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)25(24)28-23;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h4-9,11-16H,1-3H3;1-4H;/q2*-1;.
What are the key properties of 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 766.83 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58019503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).