1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C25H15F3IrNO2S2- — CID 162475881

IUPAC1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESO=C(/C=C(\O)C(F)(F)F)c1cccs1.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12
InChIInChI=1S/C17H10NS.C8H5F3O2S.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-10H;1-4,13H;/q-1;;/b;7-4-;
InChIKeyYSNFVVYJILSEPF-XTXOHDESSA-N
MW674.75 g/mol
LogP7.85
Rot. Bonds3

About 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 162475881) has the molecular formula C25H15F3IrNO2S2- and a molecular weight of 674.75 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
PubChem CID162475881
Molecular FormulaC25H15F3IrNO2S2-
Molecular Weight674.75 g/mol
Exact Mass675.01
IUPAC Name1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESO=C(/C=C(\O)C(F)(F)F)c1cccs1.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12
InChIInChI=1S/C17H10NS.C8H5F3O2S.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-10H;1-4,13H;/q-1;;/b;7-4-;
InChIKeyYSNFVVYJILSEPF-XTXOHDESSA-N
XLogP7.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one with MolForge

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Related Compounds

2,2,2-Trifluoro-1-(3-quinolin-5-ylthiophen-2-yl)ethanone
CID 68508529
(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 146692066
CID 168141792
CID 168141792
1-(2-Thenoylmethyl)-isoquinoline
CID 12568133
(4-Fluorophenyl)-(2-pyridin-2-yl-1-benzothiophen-3-yl)methanone
CID 122208620
3-(2,3,4,5,6-Pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one
CID 122221878
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781671
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58400302
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
CID 58870967
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
CID 159966167
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453519

Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 162475881) is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is O=C(/C=C(\O)C(F)(F)F)c1cccs1.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12.
What is the InChIKey of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is YSNFVVYJILSEPF-XTXOHDESSA-N. The full InChI is InChI=1S/C17H10NS.C8H5F3O2S.Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-10H;1-4,13H;/q-1;;/b;7-4-;.
What are the key properties of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 674.75 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 162475881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).