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

C28H31IrN2OS- — CID 135967412

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
SMILESCCCCCC/N=C/c1cc(C)cc(C)c1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C15H23NO.C13H8NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h9-11,17H,4-8H2,1-3H3;1-8H;/q;-1;/b16-11+;;
InChIKeyIRNZTHIKGFEBDU-RPVSWQTKSA-N
MW635.85 g/mol
LogP7.77
Rot. Bonds7

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

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium (PubChem CID 135967412) has the molecular formula C28H31IrN2OS- and a molecular weight of 635.85 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
PubChem CID135967412
Molecular FormulaC28H31IrN2OS-
Molecular Weight635.85 g/mol
Exact Mass636.18
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
SMILESCCCCCC/N=C/c1cc(C)cc(C)c1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C15H23NO.C13H8NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h9-11,17H,4-8H2,1-3H3;1-8H;/q;-1;/b16-11+;;
InChIKeyIRNZTHIKGFEBDU-RPVSWQTKSA-N
XLogP7.77
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 57.77
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

2,6-Ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
CID 155519528
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;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 135967424
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
4-Methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
CID 90699531
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol
CID 91532735
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;1,3-diphenylpropane-1,3-diol;iridium
CID 20746434
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium
CID 58703835
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium
CID 59748580
4-[3,5-Bis(2-pyridin-2-ylethynyl)phenyl]sulfanyl-2-methylphenol
CID 67548052
S-phenyl 5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyridine-2-carbothioate
CID 88941158

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium (CID 135967412) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium is CCCCCC/N=C/c1cc(C)cc(C)c1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
The InChIKey is IRNZTHIKGFEBDU-RPVSWQTKSA-N. The full InChI is InChI=1S/C15H23NO.C13H8NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h9-11,17H,4-8H2,1-3H3;1-8H;/q;-1;/b16-11+;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium has a molecular weight of 635.85 g/mol, XLogP of 7.77, 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)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium is sourced from PubChem (CID 135967412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).