2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium

C20H16F6IrN3O3S- — CID 58675848

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
SMILESCN(C)c1ccnc(S(=O)(=O)O)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H10N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-9(2)6-3-4-8-7(5-6)13(10,11)12;/h1-5,7H;3-5H,1-2H3,(H,10,11,12);/q-1;;
InChIKeyCSANSBGKCYYLPD-UHFFFAOYSA-N
MW684.64 g/mol
LogP4.98
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium (PubChem CID 58675848) has the molecular formula C20H16F6IrN3O3S- and a molecular weight of 684.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
PubChem CID58675848
Molecular FormulaC20H16F6IrN3O3S-
Molecular Weight684.64 g/mol
Exact Mass685.05
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
SMILESCN(C)c1ccnc(S(=O)(=O)O)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H10N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-9(2)6-3-4-8-7(5-6)13(10,11)12;/h1-5,7H;3-5H,1-2H3,(H,10,11,12);/q-1;;
InChIKeyCSANSBGKCYYLPD-UHFFFAOYSA-N
XLogP4.98
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
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
Iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid
CID 58675885
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid
CID 58675913
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;4-(dimethylamino)pyridine-2-sulfonic acid;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium (CID 58675848) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium is CN(C)c1ccnc(S(=O)(=O)O)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium?
The InChIKey is CSANSBGKCYYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C7H10N2O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-9(2)6-3-4-8-7(5-6)13(10,11)12;/h1-5,7H;3-5H,1-2H3,(H,10,11,12);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium has a molecular weight of 684.64 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium is sourced from PubChem (CID 58675848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).