2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium

C29H30F3IrN2OS- — CID 135967424

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
SMILESCCCCCC/N=C/c1cc(C)cc(C)c1O.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
InChIInChI=1S/C15H23NO.C14H7F3NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h9-11,17H,4-8H2,1-3H3;1-6,8H;/q;-1;/b16-11+;;
InChIKeyGCAVSMUASMKTLP-RPVSWQTKSA-N
MW703.85 g/mol
LogP8.79
Rot. Bonds7

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium (PubChem CID 135967424) has the molecular formula C29H30F3IrN2OS- and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
PubChem CID135967424
Molecular FormulaC29H30F3IrN2OS-
Molecular Weight703.85 g/mol
Exact Mass704.17
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
SMILESCCCCCC/N=C/c1cc(C)cc(C)c1O.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
InChIInChI=1S/C15H23NO.C14H7F3NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h9-11,17H,4-8H2,1-3H3;1-6,8H;/q;-1;/b16-11+;;
InChIKeyGCAVSMUASMKTLP-RPVSWQTKSA-N
XLogP8.79
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
CID 135862955
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;9,9-bis(2-ethylhexyl)-2,7-dimethylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 158938213
2-Methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
CID 174468709
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol
CID 122375468
4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
CID 135862954
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium
CID 58703835
4-[3,5-Bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol
CID 67548052
2,6-Dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol
CID 130205324
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 135967412
2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 135967414
2-(Hexyliminomethyl)-4,6-dimethylphenol;iridium;2-phenylpyridine
CID 135967420
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium
CID 135967425

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium (CID 135967424) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium is CCCCCC/N=C/c1cc(C)cc(C)c1O.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
The InChIKey is GCAVSMUASMKTLP-RPVSWQTKSA-N. The full InChI is InChI=1S/C15H23NO.C14H7F3NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;/h9-11,17H,4-8H2,1-3H3;1-6,8H;/q;-1;/b16-11+;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium has a molecular weight of 703.85 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium is sourced from PubChem (CID 135967424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).