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

C58H42F3IrN8-3 — CID 57738171

IUPACbis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC1=C([N+](=[C-]N1C2=[C-]C=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)C.CC1=C([N+](=[C-]N1C2=[C-]C=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)C.C1=CC=NC(=C1)C2=NC(=N[N-]2)C(F)(F)F.[Ir]
InChIInChI=1S/2C25H19N2.C8H4F3N4.Ir/c2*1-18-19(2)27(25-16-8-12-21-10-4-6-14-23(21)25)17-26(18)24-15-7-11-20-9-3-5-13-22(20)24;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*3-15H,1-2H3;1-4H;/q3*-1;
InChIKeyHKHOGEKFCBMYBT-UHFFFAOYSA-N
MW1100.20 g/mol
LogP—
Rot. Bonds2

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

bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 57738171) has the molecular formula C58H42F3IrN8-3 and a molecular weight of 1100.20 g/mol. Its IUPAC name is bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-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(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID57738171
Molecular FormulaC58H42F3IrN8-3
Molecular Weight1100.20 g/mol
Exact Mass1100.31
IUPAC Namebis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC1=C([N+](=[C-]N1C2=[C-]C=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)C.CC1=C([N+](=[C-]N1C2=[C-]C=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)C.C1=CC=NC(=C1)C2=NC(=N[N-]2)C(F)(F)F.[Ir]
InChIInChI=1S/2C25H19N2.C8H4F3N4.Ir/c2*1-18-19(2)27(25-16-8-12-21-10-4-6-14-23(21)25)17-26(18)24-15-7-11-20-9-3-5-13-22(20)24;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*3-15H,1-2H3;1-4H;/q3*-1;
InChIKeyHKHOGEKFCBMYBT-UHFFFAOYSA-N
XLogP—
TPSA52.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms70
Complexity1960

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-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(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 57738171) is bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-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(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-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(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC1=C([N+](=[C-]N1C2=[C-]C=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)C.CC1=C([N+](=[C-]N1C2=[C-]C=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)C.C1=CC=NC(=C1)C2=NC(=N[N-]2)C(F)(F)F.[Ir].
What is the InChIKey of bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is HKHOGEKFCBMYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19N2.C8H4F3N4.Ir/c2*1-18-19(2)27(25-16-8-12-21-10-4-6-14-23(21)25)17-26(18)24-15-7-11-20-9-3-5-13-22(20)24;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*3-15H,1-2H3;1-4H;/q3*-1;.
What are the key properties of bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-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 1100.20 g/mol, XLogP of not available, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-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 57738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).