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

C24H29IrN2OS- — CID 135967414

IUPAC2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCCCCCC/N=C/c1cc(C)cc(C)c1O.[Ir].[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C15H23NO.C9H6NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;1-2-6-10-8(4-1)9-5-3-7-11-9;/h9-11,17H,4-8H2,1-3H3;1-4,6-7H;/q;-1;/b16-11+;;
InChIKeyHXVBBUIUPMRGDR-RPVSWQTKSA-N
MW585.79 g/mol
LogP6.62
Rot. Bonds7

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

2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 135967414) has the molecular formula C24H29IrN2OS- and a molecular weight of 585.79 g/mol. Its IUPAC name is 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID135967414
Molecular FormulaC24H29IrN2OS-
Molecular Weight585.79 g/mol
Exact Mass586.16
IUPAC Name2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCCCCCC/N=C/c1cc(C)cc(C)c1O.[Ir].[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C15H23NO.C9H6NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;1-2-6-10-8(4-1)9-5-3-7-11-9;/h9-11,17H,4-8H2,1-3H3;1-4,6-7H;/q;-1;/b16-11+;;
InChIKeyHXVBBUIUPMRGDR-RPVSWQTKSA-N
XLogP6.62
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 56.62
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-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
2,6-Dimethyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14771899
3-(4-Hydroxybenzylidene)anabaseine
CID 135530053
2,6-dimethyl-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135616214
2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
2,6-Dimethyl-4-(2-pyridin-4-yl-vinyl)-phenol
CID 135987613
Phenol, 4-(5-heptyl-2-pyridinyl)-
CID 1722345
2-Allyl-4-[(3-allyl-4-hydroxy-phenyl)-(2-pyridyl)methyl]phenol
CID 42634112
2,6-Dimethyl-4-pyridin-3-ylmethyl-phenol
CID 14771938
2-Methyl-4-(pyridin-2-yl)phenol
CID 136002819

Frequently Asked Questions

What is the IUPAC name of 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine (CID 135967414) is 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine is CCCCCC/N=C/c1cc(C)cc(C)c1O.[Ir].[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is HXVBBUIUPMRGDR-RPVSWQTKSA-N. The full InChI is InChI=1S/C15H23NO.C9H6NS.Ir/c1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;1-2-6-10-8(4-1)9-5-3-7-11-9;/h9-11,17H,4-8H2,1-3H3;1-4,6-7H;/q;-1;/b16-11+;;.
What are the key properties of 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?
2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 585.79 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 135967414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).