benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene

C32H24F3N3O2PdS — CID 58174410

IUPACbenzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene
SMILESCc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.FC(F)(F)c1cc[c-]cc1.[Pd+2].c1ccncc1
InChIInChI=1S/C20H15N2O2S.C7H4F3.C5H5N.Pd/c1-14-7-11-17(12-8-14)25(23,24)22-18-6-2-4-15-9-10-16-5-3-13-21-20(16)19(15)18;8-7(9,10)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h2-13H,1H3;2-5H;1-5H;/q2*-1;;+2
InChIKeyTYJNRHXQVJJTRL-UHFFFAOYSA-N
MW678.04 g/mol
LogP8.68
Rot. Bonds3

About benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene

benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene (PubChem CID 58174410) has the molecular formula C32H24F3N3O2PdS and a molecular weight of 678.04 g/mol. Its IUPAC name is benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene.

Molecular Properties

Compound Namebenzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene
PubChem CID58174410
Molecular FormulaC32H24F3N3O2PdS
Molecular Weight678.04 g/mol
Exact Mass677.06
IUPAC Namebenzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene
SMILESCc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.FC(F)(F)c1cc[c-]cc1.[Pd+2].c1ccncc1
InChIInChI=1S/C20H15N2O2S.C7H4F3.C5H5N.Pd/c1-14-7-11-17(12-8-14)25(23,24)22-18-6-2-4-15-9-10-16-5-3-13-21-20(16)19(15)18;8-7(9,10)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h2-13H,1H3;2-5H;1-5H;/q2*-1;;+2
InChIKeyTYJNRHXQVJJTRL-UHFFFAOYSA-N
XLogP8.68
TPSA74.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.04
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene?
The IUPAC name of benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene (CID 58174410) is benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene.
What is the SMILES notation for benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene?
The canonical SMILES for benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene is Cc1ccc(S(=O)(=O)[N-]c2cccc3ccc4cccnc4c23)cc1.FC(F)(F)c1cc[c-]cc1.[Pd+2].c1ccncc1.
What is the InChIKey of benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene?
The InChIKey is TYJNRHXQVJJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O2S.C7H4F3.C5H5N.Pd/c1-14-7-11-17(12-8-14)25(23,24)22-18-6-2-4-15-9-10-16-5-3-13-21-20(16)19(15)18;8-7(9,10)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h2-13H,1H3;2-5H;1-5H;/q2*-1;;+2.
What are the key properties of benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene?
benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene has a molecular weight of 678.04 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[h]quinolin-10-yl-(4-methylphenyl)sulfonylazanide;palladium(2+);pyridine;trifluoromethylbenzene is sourced from PubChem (CID 58174410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).