2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid

C16H9F6IrN4O3S- — CID 58675908

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ncncn1.[Ir]
InChIInChI=1S/C13H6F6N.C3H3N3O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-10(8,9)3-5-1-4-2-6-3;/h1-5,7H;1-2H,(H,7,8,9);/q-1;;
InChIKeyHPZFEOJQPDKUEI-UHFFFAOYSA-N
MW643.55 g/mol
LogP3.70
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid (PubChem CID 58675908) has the molecular formula C16H9F6IrN4O3S- and a molecular weight of 643.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid
PubChem CID58675908
Molecular FormulaC16H9F6IrN4O3S-
Molecular Weight643.55 g/mol
Exact Mass643.99
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ncncn1.[Ir]
InChIInChI=1S/C13H6F6N.C3H3N3O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-10(8,9)3-5-1-4-2-6-3;/h1-5,7H;1-2H,(H,7,8,9);/q-1;;
InChIKeyHPZFEOJQPDKUEI-UHFFFAOYSA-N
XLogP3.70
TPSA105.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807187
Platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803
Iridium(3+);2-isocyano-2-methylpropane;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 58037235
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675827
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
CID 58675828
Iridium;2-phenylpyridine;4-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675851
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
CID 58675853
Iridium;2-phenylpyridine;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675858
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675862
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;iridium
CID 58675868
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
CID 58675919
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
CID 58675929

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid (CID 58675908) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ncncn1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid?
The InChIKey is HPZFEOJQPDKUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C3H3N3O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;7-10(8,9)3-5-1-4-2-6-3;/h1-5,7H;1-2H,(H,7,8,9);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid has a molecular weight of 643.55 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 58675908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).