1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene

C25H18OPd-4 — CID 162399224

IUPAC1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene
SMILESCOc1c[c-]c(-c2[c-]cccc2)cc1.[Pd].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C13H10O.C12H8.Pd/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-5,7,9-10H,1H3;1-7,9H;/q2*-2;
InChIKeyZGNWTIJKHGGDHR-UHFFFAOYSA-N
MW440.84 g/mol
LogP5.91
Rot. Bonds3

About 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene

1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene (PubChem CID 162399224) has the molecular formula C25H18OPd-4 and a molecular weight of 440.84 g/mol. Its IUPAC name is 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene.

Molecular Properties

Compound Name1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene
PubChem CID162399224
Molecular FormulaC25H18OPd-4
Molecular Weight440.84 g/mol
Exact Mass440.04
IUPAC Name1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene
SMILESCOc1c[c-]c(-c2[c-]cccc2)cc1.[Pd].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C13H10O.C12H8.Pd/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-5,7,9-10H,1H3;1-7,9H;/q2*-2;
InChIKeyZGNWTIJKHGGDHR-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.84
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene?
The IUPAC name of 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene (CID 162399224) is 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene.
What is the SMILES notation for 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene?
The canonical SMILES for 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene is COc1c[c-]c(-c2[c-]cccc2)cc1.[Pd].[c-]1ccccc1-c1[c-]cccc1.
What is the InChIKey of 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene?
The InChIKey is ZGNWTIJKHGGDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C12H8.Pd/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-5,7,9-10H,1H3;1-7,9H;/q2*-2;.
What are the key properties of 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene?
1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene has a molecular weight of 440.84 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-phenylbenzene-5-ide;palladium;phenylbenzene is sourced from PubChem (CID 162399224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).