1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate

C60H56B2F8Pd4-4 — CID 53495125

IUPAC1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate
SMILESC(/C=C\c1ccccc1)=C/C=C/c1ccccc1C(CC[CH-]/C=C/c1ccccc1)C(CC[CH-]/C=C/c1ccccc1)c1ccccc1/C=C/C=C\C=C\c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/C60H56.2BF4.4Pd/c1(11-31-51-33-13-5-14-34-51)3-23-43-55-45-27-29-47-57(55)59(49-25-9-21-41-53-37-17-7-18-38-53)60(50-26-10-22-42-54-39-19-8-20-40-54)58-48-30-28-46-56(58)44-24-4-2-12-32-52-35-15-6-16-36-52;2*2-1(3,4)5;;;;/h1-24,27-48,59-60H,25-26,49-50H2;;;;;;/q-2;2*-1;;;;/b3-1-,4-2-,31-11-,32-12+,41-21+,42-22+,43-23+,44-24+;;;;;;
InChIKeyBJUGJODPROKLQC-OKGIZZNISA-N
MW1376.40 g/mol
LogP19.11
Rot. Bonds21

About 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate

1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate (PubChem CID 53495125) has the molecular formula C60H56B2F8Pd4-4 and a molecular weight of 1376.40 g/mol. Its IUPAC name is 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate.

Molecular Properties

Compound Name1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate
PubChem CID53495125
Molecular FormulaC60H56B2F8Pd4-4
Molecular Weight1376.40 g/mol
Exact Mass1374.06
IUPAC Name1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate
SMILESC(/C=C\c1ccccc1)=C/C=C/c1ccccc1C(CC[CH-]/C=C/c1ccccc1)C(CC[CH-]/C=C/c1ccccc1)c1ccccc1/C=C/C=C\C=C\c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].[Pd].[Pd].[Pd]
InChIInChI=1S/C60H56.2BF4.4Pd/c1(11-31-51-33-13-5-14-34-51)3-23-43-55-45-27-29-47-57(55)59(49-25-9-21-41-53-37-17-7-18-38-53)60(50-26-10-22-42-54-39-19-8-20-40-54)58-48-30-28-46-56(58)44-24-4-2-12-32-52-35-15-6-16-36-52;2*2-1(3,4)5;;;;/h1-24,27-48,59-60H,25-26,49-50H2;;;;;;/q-2;2*-1;;;;/b3-1-,4-2-,31-11-,32-12+,41-21+,42-22+,43-23+,44-24+;;;;;;
InChIKeyBJUGJODPROKLQC-OKGIZZNISA-N
XLogP19.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.40
LogP ≤ 519.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate?
The IUPAC name of 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate (CID 53495125) is 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate.
What is the SMILES notation for 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate?
The canonical SMILES for 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate is C(/C=C\c1ccccc1)=C/C=C/c1ccccc1C(CC[CH-]/C=C/c1ccccc1)C(CC[CH-]/C=C/c1ccccc1)c1ccccc1/C=C/C=C\C=C\c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Pd].[Pd].[Pd].[Pd].
What is the InChIKey of 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate?
The InChIKey is BJUGJODPROKLQC-OKGIZZNISA-N. The full InChI is InChI=1S/C60H56.2BF4.4Pd/c1(11-31-51-33-13-5-14-34-51)3-23-43-55-45-27-29-47-57(55)59(49-25-9-21-41-53-37-17-7-18-38-53)60(50-26-10-22-42-54-39-19-8-20-40-54)58-48-30-28-46-56(58)44-24-4-2-12-32-52-35-15-6-16-36-52;2*2-1(3,4)5;;;;/h1-24,27-48,59-60H,25-26,49-50H2;;;;;;/q-2;2*-1;;;;/b3-1-,4-2-,31-11-,32-12+,41-21+,42-22+,43-23+,44-24+;;;;;;.
What are the key properties of 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate?
1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate has a molecular weight of 1376.40 g/mol, XLogP of 19.11, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,11E)-1,12-diphenyl-7-[2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]dodeca-1,11-dien-6-yl]-2-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene;tetrakis(palladium);ditetrafluoroborate is sourced from PubChem (CID 53495125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).