2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium

C12H7F6IrN2- — CID 58769473

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium
SMILESCn1ccnc1-c1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H7F6N2.Ir/c1-20-3-2-19-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;/h2-4,6H,1H3;/q-1;
InChIKeyASDGKEZSRGQKPS-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.92
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium (PubChem CID 58769473) has the molecular formula C12H7F6IrN2- and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium
PubChem CID58769473
Molecular FormulaC12H7F6IrN2-
Molecular Weight485.41 g/mol
Exact Mass486.01
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium
SMILESCn1ccnc1-c1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H7F6N2.Ir/c1-20-3-2-19-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;/h2-4,6H,1H3;/q-1;
InChIKeyASDGKEZSRGQKPS-UHFFFAOYSA-N
XLogP3.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.92
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

Iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
CID 58202901
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-[7-Chloro-2-methyl-5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1-methylimidazole
CID 124013375
2-Methyl-1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazole
CID 134600372
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
2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole
CID 143913734
4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole
CID 176566453
7-ethenyl-5H-pyrrolo[1,2-a]imidazole
CID 91332711
5-(1-methylimidazol-2-yl)-2H-benzimidazole
CID 134947084
2-(6,6-Difluorocyclohexen-1-yl)-1-methylimidazole
CID 59005672

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium (CID 58769473) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium is Cn1ccnc1-c1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium?
The InChIKey is ASDGKEZSRGQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6N2.Ir/c1-20-3-2-19-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;/h2-4,6H,1H3;/q-1;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium has a molecular weight of 485.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium is sourced from PubChem (CID 58769473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).