bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C32H18F15IrN8-3 — CID 57738430

IUPACbis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC[N+]1=[C-]N(C=C1)C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F.C[N+]1=[C-]N(C=C1)C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F.C1=CC=NC(=C1)C2=NC(=N[N-]2)C(F)(F)F.[Ir]
InChIInChI=1S/2C12H7F6N2.C8H4F3N4.Ir/c2*1-19-4-5-20(7-19)10-3-2-8(11(13,14)15)6-9(10)12(16,17)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*2,4-6H,1H3;1-4H;/q3*-1;
InChIKeyPPXLBLITPTYYKF-UHFFFAOYSA-N
MW991.70 g/mol
LogP—
Rot. Bonds

About bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 57738430) has the molecular formula C32H18F15IrN8-3 and a molecular weight of 991.70 g/mol. Its IUPAC name is bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Namebis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID57738430
Molecular FormulaC32H18F15IrN8-3
Molecular Weight991.70 g/mol
Exact Mass992.10
IUPAC Namebis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC[N+]1=[C-]N(C=C1)C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F.C[N+]1=[C-]N(C=C1)C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F.C1=CC=NC(=C1)C2=NC(=N[N-]2)C(F)(F)F.[Ir]
InChIInChI=1S/2C12H7F6N2.C8H4F3N4.Ir/c2*1-19-4-5-20(7-19)10-3-2-8(11(13,14)15)6-9(10)12(16,17)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*2,4-6H,1H3;1-4H;/q3*-1;
InChIKeyPPXLBLITPTYYKF-UHFFFAOYSA-N
XLogP—
TPSA52.20 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms56
Complexity1650

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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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Frequently Asked Questions

What is the IUPAC name of bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 57738430) is bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C[N+]1=[C-]N(C=C1)C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F.C[N+]1=[C-]N(C=C1)C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F.C1=CC=NC(=C1)C2=NC(=N[N-]2)C(F)(F)F.[Ir].
What is the InChIKey of bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is PPXLBLITPTYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H7F6N2.C8H4F3N4.Ir/c2*1-19-4-5-20(7-19)10-3-2-8(11(13,14)15)6-9(10)12(16,17)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*2,4-6H,1H3;1-4H;/q3*-1;.
What are the key properties of bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 991.70 g/mol, XLogP of not available, 0 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 57738430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).