3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

C33H27F3IrN7- — CID 58426466

IUPAC3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1-c1ccccc1.[Ir]
InChIInChI=1S/C24H20N3.C9H7F3N4.Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-20-19-11-7-8-12-21(19)24(2,3)22(20)15-17;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;/h4-12,14-15H,1-3H3;2-5H,1H3;/q-1;;
InChIKeyQZKHHQLETMFNPS-UHFFFAOYSA-N
MW770.84 g/mol
LogP6.29
Rot. Bonds3

About 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (PubChem CID 58426466) has the molecular formula C33H27F3IrN7- and a molecular weight of 770.84 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.

Molecular Properties

Compound Name3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
PubChem CID58426466
Molecular FormulaC33H27F3IrN7-
Molecular Weight770.84 g/mol
Exact Mass771.19
IUPAC Name3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1-c1ccccc1.[Ir]
InChIInChI=1S/C24H20N3.C9H7F3N4.Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-20-19-11-7-8-12-21(19)24(2,3)22(20)15-17;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;/h4-12,14-15H,1-3H3;2-5H,1H3;/q-1;;
InChIKeyQZKHHQLETMFNPS-UHFFFAOYSA-N
XLogP6.29
TPSA74.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 57331250
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US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-5H-imidazo[2,1-a]isoindole
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5-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenylpyridine
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2-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-5-phenylpyridine
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US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-vinyl]-5H-imidazo[2,1-a]isoindole
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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
(S)-8-(5-fluoropyridin-2-yl)-5-methyl-3-(2-methyl-3-(trifluoromethyl)phenyl)-5,6-dihydrobis([1,2,4]triazolo)[4,3-a:3',4'-c]pyrazine
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Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?
The IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (CID 58426466) is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.
What is the SMILES notation for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?
The canonical SMILES for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1-c1ccccc1.[Ir].
What is the InChIKey of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?
The InChIKey is QZKHHQLETMFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3.C9H7F3N4.Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-20-19-11-7-8-12-21(19)24(2,3)22(20)15-17;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;/h4-12,14-15H,1-3H3;2-5H,1H3;/q-1;;.
What are the key properties of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium has a molecular weight of 770.84 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is sourced from PubChem (CID 58426466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).