4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C27H24F3IrN7-2 — CID 58426431

IUPAC4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1nnc(-c2[c-]cccc2)n1-c1ccc(C(C)(C)C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C19H20N3.C8H4F3N4.Ir/c1-14-20-21-18(15-8-6-5-7-9-15)22(14)17-12-10-16(11-13-17)19(2,3)4;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h5-8,10-13H,1-4H3;1-4H;/q2*-1;
InChIKeyVTSDQYQGRJXKJP-UHFFFAOYSA-N
MW695.75 g/mol
LogP5.85
Rot. Bonds3

About 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58426431) has the molecular formula C27H24F3IrN7-2 and a molecular weight of 695.75 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58426431
Molecular FormulaC27H24F3IrN7-2
Molecular Weight695.75 g/mol
Exact Mass696.17
IUPAC Name4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1nnc(-c2[c-]cccc2)n1-c1ccc(C(C)(C)C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C19H20N3.C8H4F3N4.Ir/c1-14-20-21-18(15-8-6-5-7-9-15)22(14)17-12-10-16(11-13-17)19(2,3)4;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h5-8,10-13H,1-4H3;1-4H;/q2*-1;
InChIKeyVTSDQYQGRJXKJP-UHFFFAOYSA-N
XLogP5.85
TPSA83.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-7-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670870
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-5H-imidazo[2,1-a]isoindole
CID 69670974
US8796304, 2-[2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-5H-imidazo[2,1-a]isoindole
CID 69670828
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-6-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670942
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-8-fluoro-5H-imidazo[2,1-a]isoindole
CID 69671002
3-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 50966407
3-(indol-1-ylmethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 136559760
(1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 15602954
(1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 15602955
5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994718
5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
CID 18994745
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
CID 18994838

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426431) is 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1nnc(-c2[c-]cccc2)n1-c1ccc(C(C)(C)C)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].
What is the InChIKey of 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is VTSDQYQGRJXKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3.C8H4F3N4.Ir/c1-14-20-21-18(15-8-6-5-7-9-15)22(14)17-12-10-16(11-13-17)19(2,3)4;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h5-8,10-13H,1-4H3;1-4H;/q2*-1;.
What are the key properties of 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 695.75 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58426431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).