2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium

C26H27IrN2OS- — CID 135967425

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium
SMILESCCCCCC/N=C/c1ccccc1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H19NO.C13H8NS.Ir/c1-2-3-4-7-10-14-11-12-8-5-6-9-13(12)15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-6,8-9,11,15H,2-4,7,10H2,1H3;1-8H;/q;-1;/b14-11+;;
InChIKeyGSBDLFTXPYRMPO-IVKCLRODSA-N
MW607.80 g/mol
LogP7.15
Rot. Bonds7

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium (PubChem CID 135967425) has the molecular formula C26H27IrN2OS- and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium
PubChem CID135967425
Molecular FormulaC26H27IrN2OS-
Molecular Weight607.80 g/mol
Exact Mass608.15
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium
SMILESCCCCCC/N=C/c1ccccc1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H19NO.C13H8NS.Ir/c1-2-3-4-7-10-14-11-12-8-5-6-9-13(12)15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-6,8-9,11,15H,2-4,7,10H2,1H3;1-8H;/q;-1;/b14-11+;;
InChIKeyGSBDLFTXPYRMPO-IVKCLRODSA-N
XLogP7.15
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 57.15
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

(E)-5-fluoro-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 135797785
(E)-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)vinyl)phenol
CID 136117980
3-(2-Pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 44587542
3-(2-Pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 44587543
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
5-Fluoro-2-[2-[5-(2-fluorophenyl)sulfonyl-2-pyridinyl]ethenyl]phenol
CID 136623576
2-Methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
CID 174468709
4-fluoro-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
CID 135862954
2-(3-Methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol
CID 19895663
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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium (CID 135967425) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium is CCCCCC/N=C/c1ccccc1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium?
The InChIKey is GSBDLFTXPYRMPO-IVKCLRODSA-N. The full InChI is InChI=1S/C13H19NO.C13H8NS.Ir/c1-2-3-4-7-10-14-11-12-8-5-6-9-13(12)15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-6,8-9,11,15H,2-4,7,10H2,1H3;1-8H;/q;-1;/b14-11+;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(hexyliminomethyl)phenol;iridium has a molecular weight of 607.80 g/mol, XLogP of 7.15, 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)phenol;iridium is sourced from PubChem (CID 135967425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).