(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane

C30H25INPPd — CID 11061345

IUPAC(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane
SMILES[H]/N=C1\C=CC=C\C1=C1/C=CC=C[CH-]1.[Pd+]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H10N.HI.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h1-15H;1-9,13H;1H;/q;-1;;+2/p-1/b;13-12+;;
InChIKeyAHXAWNZLOLKXMH-QLYCOYKZSA-M
MW663.84 g/mol
LogP7.09
Rot. Bonds3

About (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane

(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane (PubChem CID 11061345) has the molecular formula C30H25INPPd and a molecular weight of 663.84 g/mol. Its IUPAC name is (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane.

Molecular Properties

Compound Name(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane
PubChem CID11061345
Molecular FormulaC30H25INPPd
Molecular Weight663.84 g/mol
Exact Mass662.98
IUPAC Name(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane
SMILES[H]/N=C1\C=CC=C\C1=C1/C=CC=C[CH-]1.[Pd+]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H10N.HI.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h1-15H;1-9,13H;1H;/q;-1;;+2/p-1/b;13-12+;;
InChIKeyAHXAWNZLOLKXMH-QLYCOYKZSA-M
XLogP7.09
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate
CID 139057867
nickel(2+);tris(triphenylphosphane);diiodide
CID 173453506
triphenylphosphane
CID 139056248
ethene;platinum;triphenylphosphane
CID 11071312
iodocopper;triphenylphosphane
CID 12549340
silane;triphenylphosphane
CID 161037280
triphenylphosphane;yttrium
CID 139917776
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
copper monohydride;hexakis(triphenylphosphane)
CID 134992255
tris(triphenylphosphane);trihydrochloride
CID 173282987
palladium;bis(triphenylphosphane)
CID 10122028
tris(triphenylphosphane);hydrobromide
CID 172722268

Frequently Asked Questions

What is the IUPAC name of (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane?
The IUPAC name of (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane (CID 11061345) is (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane.
What is the SMILES notation for (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane?
The canonical SMILES for (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane is [H]/N=C1\C=CC=C\C1=C1/C=CC=C[CH-]1.[Pd+]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane?
The InChIKey is AHXAWNZLOLKXMH-QLYCOYKZSA-M. The full InChI is InChI=1S/C18H15P.C12H10N.HI.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h1-15H;1-9,13H;1H;/q;-1;;+2/p-1/b;13-12+;;.
What are the key properties of (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane?
(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane has a molecular weight of 663.84 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane is sourced from PubChem (CID 11061345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).