2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol

C18H18IrNO2S- — CID 58281681

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol
SMILESC/C(O)=C/[C@H](C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H10O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3-4,6-7H,1-2H3;/q-1;;/b;5-3-;/t;4-;/m.0./s1
InChIKeyLOUZTXGMRWTQNJ-FDEMVZSHSA-N
MW504.63 g/mol
LogP4.59
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol (PubChem CID 58281681) has the molecular formula C18H18IrNO2S- and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol
PubChem CID58281681
Molecular FormulaC18H18IrNO2S-
Molecular Weight504.63 g/mol
Exact Mass505.07
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol
SMILESC/C(O)=C/[C@H](C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H10O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3-4,6-7H,1-2H3;/q-1;;/b;5-3-;/t;4-;/m.0./s1
InChIKeyLOUZTXGMRWTQNJ-FDEMVZSHSA-N
XLogP4.59
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium
CID 20746434
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-diol
CID 20746435
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;yttrium;zinc
CID 20747772
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentane-2,4-diol;platinum
CID 20767236
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20767354
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781672
2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 21032985
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;carbanide;platinum
CID 21044181
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium
CID 23526396
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium
CID 23526408
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(2Z)-4-methylpenta-2,4-dien-2-ol
CID 23527862
3-(2-methyl-4-pyridinyl)-2-(4-methylsulfanylphenyl)-7,7a-dihydro-3H-pyrrolo[1,2-a]imidazol-7-ol
CID 54451475

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol (CID 58281681) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol is C/C(O)=C/[C@H](C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol?
The InChIKey is LOUZTXGMRWTQNJ-FDEMVZSHSA-N. The full InChI is InChI=1S/C13H8NS.C5H10O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3-4,6-7H,1-2H3;/q-1;;/b;5-3-;/t;4-;/m.0./s1.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol has a molecular weight of 504.63 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;(Z,4S)-pent-2-ene-2,4-diol is sourced from PubChem (CID 58281681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).