2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium

C48H62IrNO2S- — CID 58713549

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium
SMILESCCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C35H54O2.C13H8NS.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h18-21,24-25,29-30,36-37H,5-17,22-23,26H2,1-4H3;1-8H;/q;-1;
InChIKeyJLOIAQWDHODWKT-UHFFFAOYSA-N
MW909.31 g/mol
LogP13.33
Rot. Bonds19

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium (PubChem CID 58713549) has the molecular formula C48H62IrNO2S- and a molecular weight of 909.31 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium
PubChem CID58713549
Molecular FormulaC48H62IrNO2S-
Molecular Weight909.31 g/mol
Exact Mass909.41
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium
SMILESCCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C35H54O2.C13H8NS.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h18-21,24-25,29-30,36-37H,5-17,22-23,26H2,1-4H3;1-8H;/q;-1;
InChIKeyJLOIAQWDHODWKT-UHFFFAOYSA-N
XLogP13.33
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.31
LogP ≤ 513.33
H-Bond Donors ≤ 52
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'}

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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;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044171
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-dione;iridium
CID 21044175
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
14-(9-Hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium
CID 58713547
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium
CID 58713550
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium
CID 58713555
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)pyridine);iridium;6-(4-methylphenyl)hexane-2,4-diol
CID 59386516
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol
CID 59386518

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium (CID 58713549) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium is CCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium?
The InChIKey is JLOIAQWDHODWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O2.C13H8NS.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h18-21,24-25,29-30,36-37H,5-17,22-23,26H2,1-4H3;1-8H;/q;-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium has a molecular weight of 909.31 g/mol, XLogP of 13.33, 19 rotatable bonds, 2 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;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium is sourced from PubChem (CID 58713549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).