bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene

C41H40IrN2O2S2-2 — CID 157121111

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene
SMILESC=CC.CC(O)CC(O)CCc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O2.C3H6.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;1-3-2;/h2*1-8H;2-6,10,12-14H,7-9H2,1H3;3H,1H2,2H3;/q2*-1;;;
InChIKeyYGOUIKBGAUKGEU-UHFFFAOYSA-N
MW849.13 g/mol
LogP10.47
Rot. Bonds7

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene (PubChem CID 157121111) has the molecular formula C41H40IrN2O2S2-2 and a molecular weight of 849.13 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene
PubChem CID157121111
Molecular FormulaC41H40IrN2O2S2-2
Molecular Weight849.13 g/mol
Exact Mass849.22
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene
SMILESC=CC.CC(O)CC(O)CCc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O2.C3H6.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;1-3-2;/h2*1-8H;2-6,10,12-14H,7-9H2,1H3;3H,1H2,2H3;/q2*-1;;;
InChIKeyYGOUIKBGAUKGEU-UHFFFAOYSA-N
XLogP10.47
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.13
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene (CID 157121111) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene is C=CC.CC(O)CC(O)CCc1ccccc1.[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;6-phenylhexane-2,4-diol;prop-1-ene?
The InChIKey is YGOUIKBGAUKGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C12H18O2.C3H6.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;1-3-2;/h2*1-8H;2-6,10,12-14H,7-9H2,1H3;3H,1H2,2H3;/q2*-1;;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol;prop-1-ene has a molecular weight of 849.13 g/mol, XLogP of 10.47, 7 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;6-phenylhexane-2,4-diol;prop-1-ene is sourced from PubChem (CID 157121111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).