iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine

C12H4F3IrN2S- — CID 58661163

IUPACiridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine
SMILESFc1[c-]c(-c2ncnc3ccsc23)cc(F)c1F.[Ir]
InChIInChI=1S/C12H4F3N2S.Ir/c13-7-3-6(4-8(14)10(7)15)11-12-9(1-2-18-12)16-5-17-11;/h1-3,5H;/q-1;
InChIKeyIJMWQGOHPFPAPR-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.57
Rot. Bonds1

About iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine

iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine (PubChem CID 58661163) has the molecular formula C12H4F3IrN2S- and a molecular weight of 457.46 g/mol. Its IUPAC name is iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Nameiridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine
PubChem CID58661163
Molecular FormulaC12H4F3IrN2S-
Molecular Weight457.46 g/mol
Exact Mass457.97
IUPAC Nameiridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine
SMILESFc1[c-]c(-c2ncnc3ccsc23)cc(F)c1F.[Ir]
InChIInChI=1S/C12H4F3N2S.Ir/c13-7-3-6(4-8(14)10(7)15)11-12-9(1-2-18-12)16-5-17-11;/h1-3,5H;/q-1;
InChIKeyIJMWQGOHPFPAPR-UHFFFAOYSA-N
XLogP3.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)thieno[3,2-d]pyrimidine
CID 58661207
2-thieno[3,2-d]pyrimidin-4-ylbenzonitrile
CID 39818616
iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 170539912
1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-amine;dihydrochloride
CID 146077996
2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid
CID 65266284
4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 126773636
4-(3,5-dimethylpiperazin-1-yl)thieno[3,2-d]pyrimidine
CID 55091235
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
2,6-dimethyl-4-thieno[3,2-d]pyrimidin-4-ylmorpholine
CID 2807675
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 55470487
3-thieno[3,2-d]pyrimidin-4-ylbutan-2-one
CID 63196611
1-(4-chlorophenyl)-N-[3-fluoro-4-(2-thieno[3,2-d]pyrimidin-4-ylphenyl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 141494682

Frequently Asked Questions

What is the IUPAC name of iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine?
The IUPAC name of iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine (CID 58661163) is iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine?
The canonical SMILES for iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine is Fc1[c-]c(-c2ncnc3ccsc23)cc(F)c1F.[Ir].
What is the InChIKey of iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine?
The InChIKey is IJMWQGOHPFPAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F3N2S.Ir/c13-7-3-6(4-8(14)10(7)15)11-12-9(1-2-18-12)16-5-17-11;/h1-3,5H;/q-1;.
What are the key properties of iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine?
iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine has a molecular weight of 457.46 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(3,4,5-trifluorobenzene-6-id-1-yl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 58661163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).