1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C30H21F8IrN8 — CID 58567818

IUPAC1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir+3]
InChIInChI=1S/C11H7F4N2.C11H10FN2.C8H4F3N4.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-5H,7H2;2-6H,8H2,1H3;1-4H;/q3*-1;+3
InChIKeyVVWKMHFUZNEQEK-UHFFFAOYSA-N
MW837.75 g/mol
LogP6.58
Rot. Bonds5

About 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58567818) has the molecular formula C30H21F8IrN8 and a molecular weight of 837.75 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58567818
Molecular FormulaC30H21F8IrN8
Molecular Weight837.75 g/mol
Exact Mass838.14
IUPAC Name1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir+3]
InChIInChI=1S/C11H7F4N2.C11H10FN2.C8H4F3N4.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-5H,7H2;2-6H,8H2,1H3;1-4H;/q3*-1;+3
InChIKeyVVWKMHFUZNEQEK-UHFFFAOYSA-N
XLogP6.58
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.75
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Platinum(2+);bis(3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine)
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CID 142576013
5,7-Dimethyl-2-(2-pyrimidin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 145955431
Bis(dimethyl(phenyl)phosphanium);osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);hydrate
CID 168338208
7-[4-[5-Methyl-3,4-bis([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139236297
2-(4-Fluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807152
2-Phenylpyridine;platinum(2+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807167
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807219
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807302
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807355
3-[Difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 44555058
3-([1,2,4]Triazolo[1,5-a]pyridin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 53261807

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58567818) is 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir+3].
What is the InChIKey of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is VVWKMHFUZNEQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N2.C11H10FN2.C8H4F3N4.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-5H,7H2;2-6H,8H2,1H3;1-4H;/q3*-1;+3.
What are the key properties of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 837.75 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58567818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).