3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)

C36H24N2Pd — CID 158462069

IUPAC3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)
SMILES[C-](=C/c1ccccn1)\C(=C(c1ccccc1)c1cc2ccccc2c(-c2[c-]cccc2)n1)c1ccccc1.[Pd+2]
InChIInChI=1S/C36H24N2.Pd/c1-4-14-27(15-5-1)32(24-23-31-21-12-13-25-37-31)35(28-16-6-2-7-17-28)34-26-30-20-10-11-22-33(30)36(38-34)29-18-8-3-9-19-29;/h1-18,20-23,25-26H;/q-2;+2
InChIKeyYEKZFEGMETVFLY-UHFFFAOYSA-N
MW591.02 g/mol
LogP8.57
Rot. Bonds6

About 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)

3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+) (PubChem CID 158462069) has the molecular formula C36H24N2Pd and a molecular weight of 591.02 g/mol. Its IUPAC name is 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+).

Molecular Properties

Compound Name3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)
PubChem CID158462069
Molecular FormulaC36H24N2Pd
Molecular Weight591.02 g/mol
Exact Mass590.10
IUPAC Name3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)
SMILES[C-](=C/c1ccccn1)\C(=C(c1ccccc1)c1cc2ccccc2c(-c2[c-]cccc2)n1)c1ccccc1.[Pd+2]
InChIInChI=1S/C36H24N2.Pd/c1-4-14-27(15-5-1)32(24-23-31-21-12-13-25-37-31)35(28-16-6-2-7-17-28)34-26-30-20-10-11-22-33(30)36(38-34)29-18-8-3-9-19-29;/h1-18,20-23,25-26H;/q-2;+2
InChIKeyYEKZFEGMETVFLY-UHFFFAOYSA-N
XLogP8.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

palladium(2+);1-phenyl-3-[2-(2-pyridin-2-ylethenyl)phenyl]isoquinoline
CID 58251438
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine
CID 161392879
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
3-[10,10-dimethyl-9-(1-phenylisoquinolin-3-yl)anthracen-9-yl]-1-phenylisoquinoline;platinum(2+)
CID 140824228
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;1-phenyl-3-propylisoquinoline
CID 58850587
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
isoquinoline-1-carboxylic acid;2-phenylpyridine;platinum
CID 59015412
iridium;tris(2-phenylpyridine)
CID 23386734
(1Z,3Z)-1-[(6-phenyl-2-pyridinyl)methylidene]-3-(pyridin-2-ylmethylidene)isoindol-2-ide;platinum(2+)
CID 155601727
2-[(Z)-2-anthracen-9-ylethenyl]pyridine
CID 102518935

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)?
The IUPAC name of 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+) (CID 158462069) is 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+).
What is the SMILES notation for 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)?
The canonical SMILES for 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+) is [C-](=C/c1ccccn1)\C(=C(c1ccccc1)c1cc2ccccc2c(-c2[c-]cccc2)n1)c1ccccc1.[Pd+2].
What is the InChIKey of 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)?
The InChIKey is YEKZFEGMETVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.Pd/c1-4-14-27(15-5-1)32(24-23-31-21-12-13-25-37-31)35(28-16-6-2-7-17-28)34-26-30-20-10-11-22-33(30)36(38-34)29-18-8-3-9-19-29;/h1-18,20-23,25-26H;/q-2;+2.
What are the key properties of 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+)?
3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+) has a molecular weight of 591.02 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diphenyl-4-pyridin-2-ylbuta-1,3-dienyl)-1-phenylisoquinoline;palladium(2+) is sourced from PubChem (CID 158462069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).