bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol

C39H36IrN2O2S2-2 — CID 59386518

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol
SMILESCc1ccc(CC(C(C)O)C(C)O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C13H20O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9-4-6-12(7-5-9)8-13(10(2)14)11(3)15;/h2*1-8H;4-7,10-11,13-15H,8H2,1-3H3;/q2*-1;;
InChIKeySOMZLCZVHYZDCB-UHFFFAOYSA-N
MW821.08 g/mol
LogP9.44
Rot. Bonds6

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol (PubChem CID 59386518) has the molecular formula C39H36IrN2O2S2-2 and a molecular weight of 821.08 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol
PubChem CID59386518
Molecular FormulaC39H36IrN2O2S2-2
Molecular Weight821.08 g/mol
Exact Mass821.19
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol
SMILESCc1ccc(CC(C(C)O)C(C)O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C13H20O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9-4-6-12(7-5-9)8-13(10(2)14)11(3)15;/h2*1-8H;4-7,10-11,13-15H,8H2,1-3H3;/q2*-1;;
InChIKeySOMZLCZVHYZDCB-UHFFFAOYSA-N
XLogP9.44
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.08
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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;iridium;pentane-2,4-diol
CID 20746435
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
CID 23405266
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione
CID 58400324
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium
CID 58695320
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine
CID 58713541
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium
CID 58713549
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-diol;iridium
CID 58713551
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-ethenylphenyl)hexane-2,4-diol;iridium
CID 58914251
bis(2-(3H-1-benzothiophen-3-id-2-yl)-3-(2,4,6-trimethylphenyl)pyridine);platinum(2+)
CID 58939578
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol
CID 59288714

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol (CID 59386518) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol is Cc1ccc(CC(C(C)O)C(C)O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol?
The InChIKey is SOMZLCZVHYZDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C13H20O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9-4-6-12(7-5-9)8-13(10(2)14)11(3)15;/h2*1-8H;4-7,10-11,13-15H,8H2,1-3H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol has a molecular weight of 821.08 g/mol, XLogP of 9.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol is sourced from PubChem (CID 59386518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).