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

C20H17F6IrN4O3S- — CID 58675929

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
SMILESCc1nc(N(C)C)cc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H11N3O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-5-8-6(10(2)3)4-7(9-5)14(11,12)13;/h1-5,7H;4H,1-3H3,(H,11,12,13);/q-1;;
InChIKeyZVYQELNUIIBJGN-UHFFFAOYSA-N
MW699.65 g/mol
LogP4.68
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium (PubChem CID 58675929) has the molecular formula C20H17F6IrN4O3S- and a molecular weight of 699.65 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
PubChem CID58675929
Molecular FormulaC20H17F6IrN4O3S-
Molecular Weight699.65 g/mol
Exact Mass700.06
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
SMILESCc1nc(N(C)C)cc(S(=O)(=O)O)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H11N3O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-5-8-6(10(2)3)4-7(9-5)14(11,12)13;/h1-5,7H;4H,1-3H3,(H,11,12,13);/q-1;;
InChIKeyZVYQELNUIIBJGN-UHFFFAOYSA-N
XLogP4.68
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.65
LogP ≤ 54.68
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-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
CID 58675828
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(dimethylamino)pyridine-2-sulfonic acid;iridium
CID 58675848
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
CID 58675853
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;1,3,5-triazine-2-sulfonic acid
CID 58675908
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-sulfonic acid
CID 58675919
7-(benzenesulfonyl)-N-[1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118943980
5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
CID 139563785
N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine
CID 153330692
7-[(3-methyl-2-pyridinyl)sulfonyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 167765171
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridine-2-sulfonic acid
CID 57752159

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium (CID 58675929) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium is Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.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;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium?
The InChIKey is ZVYQELNUIIBJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C7H11N3O3S.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-5-8-6(10(2)3)4-7(9-5)14(11,12)13;/h1-5,7H;4H,1-3H3,(H,11,12,13);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium has a molecular weight of 699.65 g/mol, XLogP of 4.68, 3 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;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium is sourced from PubChem (CID 58675929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).