bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)

C42H38IrN2S2+3 — CID 175803562

IUPACbis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)
SMILESCC(C)(C)c1ccccc1-c1nccc2ccc3sccc3c12.CC(C)(C)c1ccccc1-c1nccc2ccc3sccc3c12.[Ir+3]
InChIInChI=1S/2C21H19NS.Ir/c2*1-21(2,3)17-7-5-4-6-15(17)20-19-14(10-12-22-20)8-9-18-16(19)11-13-23-18;/h2*4-13H,1-3H3;/q;;+3
InChIKeyGDGIOBMQAZDVLB-UHFFFAOYSA-N
MW827.13 g/mol
LogP12.83
Rot. Bonds2

About bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)

bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+) (PubChem CID 175803562) has the molecular formula C42H38IrN2S2+3 and a molecular weight of 827.13 g/mol. Its IUPAC name is bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+).

Molecular Properties

Compound Namebis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)
PubChem CID175803562
Molecular FormulaC42H38IrN2S2+3
Molecular Weight827.13 g/mol
Exact Mass827.21
IUPAC Namebis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)
SMILESCC(C)(C)c1ccccc1-c1nccc2ccc3sccc3c12.CC(C)(C)c1ccccc1-c1nccc2ccc3sccc3c12.[Ir+3]
InChIInChI=1S/2C21H19NS.Ir/c2*1-21(2,3)17-7-5-4-6-15(17)20-19-14(10-12-22-20)8-9-18-16(19)11-13-23-18;/h2*4-13H,1-3H3;/q;;+3
InChIKeyGDGIOBMQAZDVLB-UHFFFAOYSA-N
XLogP12.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.13
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)?
The IUPAC name of bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+) (CID 175803562) is bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+).
What is the SMILES notation for bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)?
The canonical SMILES for bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+) is CC(C)(C)c1ccccc1-c1nccc2ccc3sccc3c12.CC(C)(C)c1ccccc1-c1nccc2ccc3sccc3c12.[Ir+3].
What is the InChIKey of bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)?
The InChIKey is GDGIOBMQAZDVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19NS.Ir/c2*1-21(2,3)17-7-5-4-6-15(17)20-19-14(10-12-22-20)8-9-18-16(19)11-13-23-18;/h2*4-13H,1-3H3;/q;;+3.
What are the key properties of bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)?
bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+) has a molecular weight of 827.13 g/mol, XLogP of 12.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+) is sourced from PubChem (CID 175803562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).