3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C41H34FIrN5-2 — CID 140604474

IUPAC3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-c2nc3cc(F)c[c-]c3c3nc4ccccc4n23)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C23H17FN3.C18H17N2.Ir/c1-13-10-14(2)21(15(3)11-13)23-26-19-12-16(24)8-9-17(19)22-25-18-6-4-5-7-20(18)27(22)23;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h4-8,10-12H,1-3H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyAGFHWFZHSGJDPW-UHFFFAOYSA-N
MW807.97 g/mol
LogP9.83
Rot. Bonds3

About 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 140604474) has the molecular formula C41H34FIrN5-2 and a molecular weight of 807.97 g/mol. Its IUPAC name is 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

Compound Name3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
PubChem CID140604474
Molecular FormulaC41H34FIrN5-2
Molecular Weight807.97 g/mol
Exact Mass808.24
IUPAC Name3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-c2nc3cc(F)c[c-]c3c3nc4ccccc4n23)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C23H17FN3.C18H17N2.Ir/c1-13-10-14(2)21(15(3)11-13)23-26-19-12-16(24)8-9-17(19)22-25-18-6-4-5-7-20(18)27(22)23;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h4-8,10-12H,1-3H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyAGFHWFZHSGJDPW-UHFFFAOYSA-N
XLogP9.83
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.97
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
CID 59359211
CID 59359211
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
2-methyl-6-(2,4,6-trimethylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652117
CID 153277945
CID 153277945
iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
CID 140820138
CID 140820138
iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 58947288

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The IUPAC name of 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 140604474) is 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.
What is the SMILES notation for 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The canonical SMILES for 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-c2nc3cc(F)c[c-]c3c3nc4ccccc4n23)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The InChIKey is AGFHWFZHSGJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN3.C18H17N2.Ir/c1-13-10-14(2)21(15(3)11-13)23-26-19-12-16(24)8-9-17(19)22-25-18-6-4-5-7-20(18)27(22)23;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h4-8,10-12H,1-3H3;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 807.97 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 140604474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).