iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole

C12H10F3IrN2- — CID 58202901

IUPACiridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
SMILESCc1cc(-c2nccn2C)[c-]c(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H10F3N2.Ir/c1-8-5-9(11-16-3-4-17(11)2)7-10(6-8)12(13,14)15;/h3-6H,1-2H3;/q-1;
InChIKeyLODMPDOVUYIKCS-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.21
Rot. Bonds1

About iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole

iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole (PubChem CID 58202901) has the molecular formula C12H10F3IrN2- and a molecular weight of 431.44 g/mol. Its IUPAC name is iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole.

Molecular Properties

Compound Nameiridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
PubChem CID58202901
Molecular FormulaC12H10F3IrN2-
Molecular Weight431.44 g/mol
Exact Mass432.04
IUPAC Nameiridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
SMILESCc1cc(-c2nccn2C)[c-]c(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H10F3N2.Ir/c1-8-5-9(11-16-3-4-17(11)2)7-10(6-8)12(13,14)15;/h3-6H,1-2H3;/q-1;
InChIKeyLODMPDOVUYIKCS-UHFFFAOYSA-N
XLogP3.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium
CID 58769473
Iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005808
Bis(2-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);platinum(2+)
CID 59661470
2,2,2-trifluoro-1-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 117692647
2-[7-Chloro-2-methyl-5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1-methylimidazole
CID 124013375
1-[(2E,4Z)-2-ethenyl-7,7,7-trifluorohepta-2,4-dienyl]-N-methylimidazol-4-amine
CID 134448195
2-Methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazole
CID 134600372
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4-(trifluoromethyl)imidazole
CID 141974386
1-methyl-2-[(2Z,4E,6Z)-nona-2,4,6-trien-4-yl]-4-(trifluoromethyl)imidazole
CID 142001727
ethane;1-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)imidazole
CID 142004720
1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030218
1-[1-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030220

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole?
The IUPAC name of iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole (CID 58202901) is iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole.
What is the SMILES notation for iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole?
The canonical SMILES for iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole is Cc1cc(-c2nccn2C)[c-]c(C(F)(F)F)c1.[Ir].
What is the InChIKey of iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole?
The InChIKey is LODMPDOVUYIKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N2.Ir/c1-8-5-9(11-16-3-4-17(11)2)7-10(6-8)12(13,14)15;/h3-6H,1-2H3;/q-1;.
What are the key properties of iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole?
iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole has a molecular weight of 431.44 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole is sourced from PubChem (CID 58202901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).