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

C18H11F6IrN2O3S- — CID 58675919

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C13H6F6N.C5H5NO3S.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)5-3-1-2-4-6-5;/h1-5,7H;1-4H,(H,7,8,9);/q-1;;
InChIKeyNEAQMQBXIQXQMZ-UHFFFAOYSA-N
MW641.57 g/mol
LogP4.91
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid (PubChem CID 58675919) has the molecular formula C18H11F6IrN2O3S- and a molecular weight of 641.57 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
PubChem CID58675919
Molecular FormulaC18H11F6IrN2O3S-
Molecular Weight641.57 g/mol
Exact Mass642.00
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C13H6F6N.C5H5NO3S.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)5-3-1-2-4-6-5;/h1-5,7H;1-4H,(H,7,8,9);/q-1;;
InChIKeyNEAQMQBXIQXQMZ-UHFFFAOYSA-N
XLogP4.91
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
CID 57668845
CID 57668845
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-(trifluoromethoxy)pyridine-2-sulfonic acid
CID 58675830
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
CID 58675848
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid (CID 58675919) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1ccccn1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid?
The InChIKey is NEAQMQBXIQXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C5H5NO3S.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)5-3-1-2-4-6-5;/h1-5,7H;1-4H,(H,7,8,9);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid has a molecular weight of 641.57 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid is sourced from PubChem (CID 58675919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).