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

C36H29F12IrN8-3 — CID 57738537

IUPACbis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
SMILESCC1=C([N+](=[C-]N1C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F)C)C.CC1=C([N+](=[C-]N1C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F)C)C.CC1=N[N-]C(=N1)C2=CC=CC=N2.[Ir]
InChIInChI=1S/2C14H11F6N2.C8H7N4.Ir/c2*1-8-9(2)22(7-21(8)3)12-5-4-10(13(15,16)17)6-11(12)14(18,19)20;1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h2*4,6H,1-3H3;2-5H,1H3;/q3*-1;
InChIKeyBWSKRQHWCSOZCT-UHFFFAOYSA-N
MW993.90 g/mol
LogP—
Rot. Bonds

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

bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (PubChem CID 57738537) has the molecular formula C36H29F12IrN8-3 and a molecular weight of 993.90 g/mol. Its IUPAC name is bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-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]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
PubChem CID57738537
Molecular FormulaC36H29F12IrN8-3
Molecular Weight993.90 g/mol
Exact Mass994.20
IUPAC Namebis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
SMILESCC1=C([N+](=[C-]N1C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F)C)C.CC1=C([N+](=[C-]N1C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F)C)C.CC1=N[N-]C(=N1)C2=CC=CC=N2.[Ir]
InChIInChI=1S/2C14H11F6N2.C8H7N4.Ir/c2*1-8-9(2)22(7-21(8)3)12-5-4-10(13(15,16)17)6-11(12)14(18,19)20;1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h2*4,6H,1-3H3;2-5H,1H3;/q3*-1;
InChIKeyBWSKRQHWCSOZCT-UHFFFAOYSA-N
XLogP—
TPSA52.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms57
Complexity1740

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-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]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (CID 57738537) is bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-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]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-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]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is CC1=C([N+](=[C-]N1C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F)C)C.CC1=C([N+](=[C-]N1C2=C(C=C(C=[C-]2)C(F)(F)F)C(F)(F)F)C)C.CC1=N[N-]C(=N1)C2=CC=CC=N2.[Ir].
What is the InChIKey of bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?
The InChIKey is BWSKRQHWCSOZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11F6N2.C8H7N4.Ir/c2*1-8-9(2)22(7-21(8)3)12-5-4-10(13(15,16)17)6-11(12)14(18,19)20;1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h2*4,6H,1-3H3;2-5H,1H3;/q3*-1;.
What are the key properties of bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine has a molecular weight of 993.90 g/mol, XLogP of not available, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is sourced from PubChem (CID 57738537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).