iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine

C12H13IrN4O2S2- — CID 153468258

IUPACiridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine
SMILESCO.CO.[Ir].[c-]1ccsc1-c1nnc(-c2cccs2)nn1
InChIInChI=1S/C10H5N4S2.2CH4O.Ir/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8;2*1-2;/h1-3,5-6H;2*2H,1H3;/q-1;;;
InChIKeyLILWCUOIGDNYBA-UHFFFAOYSA-N
MW501.61 g/mol
LogP1.74
Rot. Bonds2

About iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine

iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine (PubChem CID 153468258) has the molecular formula C12H13IrN4O2S2- and a molecular weight of 501.61 g/mol. Its IUPAC name is iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine.

Molecular Properties

Compound Nameiridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine
PubChem CID153468258
Molecular FormulaC12H13IrN4O2S2-
Molecular Weight501.61 g/mol
Exact Mass502.01
IUPAC Nameiridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine
SMILESCO.CO.[Ir].[c-]1ccsc1-c1nnc(-c2cccs2)nn1
InChIInChI=1S/C10H5N4S2.2CH4O.Ir/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8;2*1-2;/h1-3,5-6H;2*2H,1H3;/q-1;;;
InChIKeyLILWCUOIGDNYBA-UHFFFAOYSA-N
XLogP1.74
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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2-(4-propan-2-ylphenyl)-4,6-dithiophen-2-yl-1,3,5-triazine
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CID 177395223
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
3-chloro-6-thiophen-2-ylpyridazine
CID 6404701
4,6-dichloro-5-ethyl-2-thiophen-2-ylpyrimidine
CID 63613318
4-chloro-6-methyl-5-propan-2-yl-2-thiophen-2-ylpyrimidine
CID 62913706
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
4-methyl-2-thiophen-2-ylpyrimidine
CID 21025894
3-thiophen-2-ylthieno[2,3-e]oxazin-4-one
CID 132919308

Frequently Asked Questions

What is the IUPAC name of iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?
The IUPAC name of iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine (CID 153468258) is iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine.
What is the SMILES notation for iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?
The canonical SMILES for iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine is CO.CO.[Ir].[c-]1ccsc1-c1nnc(-c2cccs2)nn1.
What is the InChIKey of iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?
The InChIKey is LILWCUOIGDNYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N4S2.2CH4O.Ir/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8;2*1-2;/h1-3,5-6H;2*2H,1H3;/q-1;;;.
What are the key properties of iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine?
iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine has a molecular weight of 501.61 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;methanol;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine is sourced from PubChem (CID 153468258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).