2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide

C19H15F4IrN3O3S-2 — CID 20807380

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.O=S(=O)([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H9FNO.C7H6F3N2O2S.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;8-7(9,10)15(13,14)12-5-6-3-1-2-4-11-6;/h2,4-8H,1H3;1-4H,5H2;/q2*-1;
InChIKeyPHUWCQJGJNGTLL-UHFFFAOYSA-N
MW633.62 g/mol
LogP4.50
Rot. Bonds5

About 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide

2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide (PubChem CID 20807380) has the molecular formula C19H15F4IrN3O3S-2 and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
PubChem CID20807380
Molecular FormulaC19H15F4IrN3O3S-2
Molecular Weight633.62 g/mol
Exact Mass634.04
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.O=S(=O)([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H9FNO.C7H6F3N2O2S.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;8-7(9,10)15(13,14)12-5-6-3-1-2-4-11-6;/h2,4-8H,1H3;1-4H,5H2;/q2*-1;
InChIKeyPHUWCQJGJNGTLL-UHFFFAOYSA-N
XLogP4.50
TPSA83.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,4'-Dimethoxy-2,2'-bipyridine]-[p-(trifluoromethyl)phenyl]-nickel bromide
CID 166449619
iron;4-methoxy-2-[[(2S)-2-[(2S)-1-[(4-methoxy-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonic acid)
CID 176421222
Acetic acid;1,3-bis(trifluoromethyl)benzene-2-ide;4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;nickel
CID 176431492
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807361
2-[4,5-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807364
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807368
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807369
2-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807379
Chloroplatinum(1+);4-methoxy-2-[3-(4-methoxy-2-pyridinyl)-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine
CID 21024872
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57872898
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methoxypyridine);platinum(2+)
CID 57872972
2-[3-Isocyano-5-(trifluoromethyl)benzene-2-id-1-yl]-4-methoxypyridine;3-(4-methoxy-2-pyridinyl)-5-(trifluoromethyl)benzene-2-ide-1-carbonitrile;platinum(2+)
CID 57873071

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide (CID 20807380) is 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide is COc1ccnc(-c2[c-]cc(F)cc2)c1.O=S(=O)([N-]Cc1ccccn1)C(F)(F)F.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
The InChIKey is PHUWCQJGJNGTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FNO.C7H6F3N2O2S.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;8-7(9,10)15(13,14)12-5-6-3-1-2-4-11-6;/h2,4-8H,1H3;1-4H,5H2;/q2*-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide has a molecular weight of 633.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 20807380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).