1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane

C26H24AuP — CID 139254816

IUPAC1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane
SMILESCc1c[c-]cc(C)c1.[Au+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H9.Au/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-3-5-8(2)6-7;/h1-15H;4-6H,1-2H3;/q;-1;+1
InChIKeyAETOMDLXYKPFPB-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.55
Rot. Bonds3

About 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane

1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane (PubChem CID 139254816) has the molecular formula C26H24AuP and a molecular weight of 564.42 g/mol. Its IUPAC name is 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane.

Molecular Properties

Compound Name1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane
PubChem CID139254816
Molecular FormulaC26H24AuP
Molecular Weight564.42 g/mol
Exact Mass564.13
IUPAC Name1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane
SMILESCc1c[c-]cc(C)c1.[Au+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H9.Au/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-3-5-8(2)6-7;/h1-15H;4-6H,1-2H3;/q;-1;+1
InChIKeyAETOMDLXYKPFPB-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
ethane;triphenylphosphane
CID 90942156
1,3-dimethylbenzene-5-ide;rutherfordium
CID 59305830
triphenylphosphane
CID 139056248
rhenium;bis(triphenylphosphane);trichloride;hydrate
CID 131675016
benzene;bis(gold(1+));bis(triphenylphosphane)
CID 11251688
pentakis(palladium);hexadecakis(triphenylphosphane)
CID 173116735
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
triphenylphosphane;yttrium
CID 139917776
copper monohydride;hexakis(triphenylphosphane)
CID 134992255
tris(triphenylphosphane);trihydrochloride
CID 173282987
tris(triphenylphosphane);hydrobromide
CID 172722268

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane?
The IUPAC name of 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane (CID 139254816) is 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane.
What is the SMILES notation for 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane?
The canonical SMILES for 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane is Cc1c[c-]cc(C)c1.[Au+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane?
The InChIKey is AETOMDLXYKPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H9.Au/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-3-5-8(2)6-7;/h1-15H;4-6H,1-2H3;/q;-1;+1.
What are the key properties of 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane?
1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane has a molecular weight of 564.42 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane is sourced from PubChem (CID 139254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).