bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate

C33H21F6IrN2O2S2 — CID 134067887

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/2C14H7F3NS.C5H8O2.Ir/c2*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-4(6)3-5(2)7;/h2*1-6,8H;3,6H,1-2H3;/q2*-1;;+3/p-1/b;;4-3-;
InChIKeyPWLAETGAJIBFFU-DVACKJPTSA-M
MW847.88 g/mol
LogP9.40
Rot. Bonds3

About bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate

bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate (PubChem CID 134067887) has the molecular formula C33H21F6IrN2O2S2 and a molecular weight of 847.88 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
PubChem CID134067887
Molecular FormulaC33H21F6IrN2O2S2
Molecular Weight847.88 g/mol
Exact Mass848.06
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/2C14H7F3NS.C5H8O2.Ir/c2*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-4(6)3-5(2)7;/h2*1-6,8H;3,6H,1-2H3;/q2*-1;;+3/p-1/b;;4-3-;
InChIKeyPWLAETGAJIBFFU-DVACKJPTSA-M
XLogP9.40
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.88
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
copper;4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;4-[(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130039
dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139175589
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 60133636
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
CID 60133640
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
bis(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253829
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[4-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)
CID 139253841
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]pyridine)
CID 139253843
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 134067877

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate (CID 134067887) is bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3].
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
The InChIKey is PWLAETGAJIBFFU-DVACKJPTSA-M. The full InChI is InChI=1S/2C14H7F3NS.C5H8O2.Ir/c2*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-4(6)3-5(2)7;/h2*1-6,8H;3,6H,1-2H3;/q2*-1;;+3/p-1/b;;4-3-;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate?
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate has a molecular weight of 847.88 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 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)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 134067887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).