bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium

C55H48IrN2O2S2-2 — CID 140813327

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium
SMILESCC(=O)CC(O)CCc1ccc(C(C)CCC2c3ccccc3-c3ccccc32)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C29H32O2.2C13H8NS.Ir/c1-20(23-15-12-22(13-16-23)14-17-24(31)19-21(2)30)11-18-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3-10,12-13,15-16,20,24,29,31H,11,14,17-19H2,1-2H3;2*1-8H;/q;2*-1;
InChIKeyDBJVICQQMZXYLR-UHFFFAOYSA-N
MW1025.35 g/mol
LogP14.18
Rot. Bonds11

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium (PubChem CID 140813327) has the molecular formula C55H48IrN2O2S2-2 and a molecular weight of 1025.35 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium
PubChem CID140813327
Molecular FormulaC55H48IrN2O2S2-2
Molecular Weight1025.35 g/mol
Exact Mass1025.28
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium
SMILESCC(=O)CC(O)CCc1ccc(C(C)CCC2c3ccccc3-c3ccccc32)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C29H32O2.2C13H8NS.Ir/c1-20(23-15-12-22(13-16-23)14-17-24(31)19-21(2)30)11-18-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3-10,12-13,15-16,20,24,29,31H,11,14,17-19H2,1-2H3;2*1-8H;/q;2*-1;
InChIKeyDBJVICQQMZXYLR-UHFFFAOYSA-N
XLogP14.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.35
LogP ≤ 514.18
H-Bond Donors ≤ 51
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;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine
CID 21044173
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
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium
CID 58121593
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);(Z)-4-hydroxy-4-[4-[7-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenyl]but-3-en-2-one;bis(iridium)
CID 58636188
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)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
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol
CID 59748552
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium (CID 140813327) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium is CC(=O)CC(O)CCc1ccc(C(C)CCC2c3ccccc3-c3ccccc32)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);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium?
The InChIKey is DBJVICQQMZXYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2.2C13H8NS.Ir/c1-20(23-15-12-22(13-16-23)14-17-24(31)19-21(2)30)11-18-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3-10,12-13,15-16,20,24,29,31H,11,14,17-19H2,1-2H3;2*1-8H;/q;2*-1;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium has a molecular weight of 1025.35 g/mol, XLogP of 14.18, 11 rotatable bonds, 1 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);6-[4-[4-(9H-fluoren-9-yl)butan-2-yl]phenyl]-4-hydroxyhexan-2-one;iridium is sourced from PubChem (CID 140813327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).