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

C21H17F6IrN2O3S- — CID 58675913

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid
SMILESCC(C)c1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H12F6N.C5H5NO3S.Ir/c1-9(2)10-3-4-23-14(7-10)11-5-12(15(17,18)19)8-13(6-11)16(20,21)22;7-10(8,9)5-3-1-2-4-6-5;/h3-5,7-9H,1-2H3;1-4H,(H,7,8,9);/q-1;;
InChIKeyJZRIMLHHIACRHU-UHFFFAOYSA-N
MW683.65 g/mol
LogP6.04
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid (PubChem CID 58675913) has the molecular formula C21H17F6IrN2O3S- and a molecular weight of 683.65 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid
PubChem CID58675913
Molecular FormulaC21H17F6IrN2O3S-
Molecular Weight683.65 g/mol
Exact Mass684.05
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid
SMILESCC(C)c1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=S(=O)(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H12F6N.C5H5NO3S.Ir/c1-9(2)10-3-4-23-14(7-10)11-5-12(15(17,18)19)8-13(6-11)16(20,21)22;7-10(8,9)5-3-1-2-4-6-5;/h3-5,7-9H,1-2H3;1-4H,(H,7,8,9);/q-1;;
InChIKeyJZRIMLHHIACRHU-UHFFFAOYSA-N
XLogP6.04
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.65
LogP ≤ 56.04
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'}

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 139117502
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;palladium(2+);bis(trifluoromethanesulfonate)
CID 139150602
Dioxidanium;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 168347173
Platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803
5-[3-[6-Methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]phenyl]pyridine-3-sulfonic acid
CID 57469014
2,4-Dimethyl-6-phenylpyridine;iridium;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 57668841
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-(dimethylamino)pyridine-2-sulfonic acid;iridium
CID 58675848
Iridium;2-phenylpyridine;4-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675851
Iridium;2-phenylpyridine;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675858
Iridium;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;pyridine-2-sulfonic acid
CID 58675885

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid (CID 58675913) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid is CC(C)c1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=S(=O)(O)c1ccccn1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid?
The InChIKey is JZRIMLHHIACRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N.C5H5NO3S.Ir/c1-9(2)10-3-4-23-14(7-10)11-5-12(15(17,18)19)8-13(6-11)16(20,21)22;7-10(8,9)5-3-1-2-4-6-5;/h3-5,7-9H,1-2H3;1-4H,(H,7,8,9);/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid has a molecular weight of 683.65 g/mol, XLogP of 6.04, 3 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]-4-propan-2-ylpyridine;iridium;pyridine-2-sulfonic acid is sourced from PubChem (CID 58675913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).