2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium

C29H32IrN2OS-2 — CID 58703835

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium
SMILES[CH2-]Oc1c(C)cc(C)cc1/C=N/CCCCCC.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C16H24NO.C13H8NS.Ir/c1-5-6-7-8-9-17-12-15-11-13(2)10-14(3)16(15)18-4;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h10-12H,4-9H2,1-3H3;1-8H;/q2*-1;/b17-12+;;
InChIKeyGJKFYZMFSQQKGV-CWQUOYFRSA-N
MW648.87 g/mol
LogP8.23
Rot. Bonds8

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium (PubChem CID 58703835) has the molecular formula C29H32IrN2OS-2 and a molecular weight of 648.87 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium
PubChem CID58703835
Molecular FormulaC29H32IrN2OS-2
Molecular Weight648.87 g/mol
Exact Mass649.19
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium
SMILES[CH2-]Oc1c(C)cc(C)cc1/C=N/CCCCCC.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C16H24NO.C13H8NS.Ir/c1-5-6-7-8-9-17-12-15-11-13(2)10-14(3)16(15)18-4;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h10-12H,4-9H2,1-3H3;1-8H;/q2*-1;/b17-12+;;
InChIKeyGJKFYZMFSQQKGV-CWQUOYFRSA-N
XLogP8.23
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 58.23
H-Bond Donors ≤ 50
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'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-Methoxyphenyl)-phenylsulfanylmethyl]pyridine
CID 12191573
3-[(4-Methoxyphenyl)-(2-methylphenyl)sulfanylmethyl]pyridine
CID 45269415
3-[(4-Methoxyphenyl)-(4-methylphenyl)sulfanylmethyl]pyridine
CID 45267681
2-[(4-Methoxyphenyl)-(4-methylphenyl)sulfanylmethyl]pyridine
CID 45267684
2-[(4-Fluorophenyl)sulfanyl-(4-methoxyphenyl)methyl]pyridine
CID 71594972
2-[(4-Methoxyphenyl)-(o-tolylsulfanyl)methyl]pyridine
CID 71502321
2-[(4-Methoxyphenyl)-phenylsulfanyl-methyl]pyridine
CID 71502322
2-(1-Fluorocyclopentyl)-5-[(4-methoxyphenyl)methylsulfanyl]pyridine
CID 130229384
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 135967424
(4R)-N-[cyclopropylidene-(4-fluoro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-4-(methyliminomethyl)cyclohexen-1-amine
CID 143669878
(NE)-N-[1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethylidene]hydroxylamine
CID 9583329
2-[2-(4-Methoxyphenyl)sulfonylphenyl]-3-methylpyridine
CID 102423122

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium (CID 58703835) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium is [CH2-]Oc1c(C)cc(C)cc1/C=N/CCCCCC.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium?
The InChIKey is GJKFYZMFSQQKGV-CWQUOYFRSA-N. The full InChI is InChI=1S/C16H24NO.C13H8NS.Ir/c1-5-6-7-8-9-17-12-15-11-13(2)10-14(3)16(15)18-4;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h10-12H,4-9H2,1-3H3;1-8H;/q2*-1;/b17-12+;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium has a molecular weight of 648.87 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 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;N-hexyl-1-(2-methanidyloxy-3,5-dimethylphenyl)methanimine;iridium is sourced from PubChem (CID 58703835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).