6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one

C32H35F3IrNO2S- — CID 156665179

IUPAC6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
SMILESCC(C)(C)/C(O)=C/C(=O)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.[Ir]
InChIInChI=1S/C24H24NS.C8H11F3O2.Ir/c1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;1-7(2,3)5(12)4-6(13)8(9,10)11;/h6-11,14H,13H2,1-5H3;4,12H,1-3H3;/q-1;;/b;5-4-;
InChIKeyHZDQQAZEFXIHFV-FXHNQCOHSA-N
MW746.91 g/mol
LogP9.73
Rot. Bonds3

About 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one

6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one (PubChem CID 156665179) has the molecular formula C32H35F3IrNO2S- and a molecular weight of 746.91 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
PubChem CID156665179
Molecular FormulaC32H35F3IrNO2S-
Molecular Weight746.91 g/mol
Exact Mass747.20
IUPAC Name6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
SMILESCC(C)(C)/C(O)=C/C(=O)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.[Ir]
InChIInChI=1S/C24H24NS.C8H11F3O2.Ir/c1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;1-7(2,3)5(12)4-6(13)8(9,10)11;/h6-11,14H,13H2,1-5H3;4,12H,1-3H3;/q-1;;/b;5-4-;
InChIKeyHZDQQAZEFXIHFV-FXHNQCOHSA-N
XLogP9.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one (CID 156665179) is 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one.
What is the SMILES notation for 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one is CC(C)(C)/C(O)=C/C(=O)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.[Ir].
What is the InChIKey of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
The InChIKey is HZDQQAZEFXIHFV-FXHNQCOHSA-N. The full InChI is InChI=1S/C24H24NS.C8H11F3O2.Ir/c1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;1-7(2,3)5(12)4-6(13)8(9,10)11;/h6-11,14H,13H2,1-5H3;4,12H,1-3H3;/q-1;;/b;5-4-;.
What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one has a molecular weight of 746.91 g/mol, XLogP of 9.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one is sourced from PubChem (CID 156665179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).