benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)

C40H51BrP2Pd+2 — CID 134960802

IUPACbenzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)
SMILESBrc1c2c([c-]c3cc4ccccc4cc13)Cc1ccccc1C2.CC[PH+](CC)CC.CC[PH+](CC)CC.[Pd+2].[c-]1ccccc1
InChIInChI=1S/C22H14Br.2C6H15P.C6H5.Pd/c23-22-20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)22;2*1-4-7(5-2)6-3;1-2-4-6-5-3-1;/h1-9,12H,10,13H2;2*4-6H2,1-3H3;1-5H;/q-1;;;-1;+2/p+2
InChIKeyVPVBDYBINUACRJ-UHFFFAOYSA-P
MW780.12 g/mol
LogP12.06
Rot. Bonds6

About benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)

benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium) (PubChem CID 134960802) has the molecular formula C40H51BrP2Pd+2 and a molecular weight of 780.12 g/mol. Its IUPAC name is benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium).

Molecular Properties

Compound Namebenzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)
PubChem CID134960802
Molecular FormulaC40H51BrP2Pd+2
Molecular Weight780.12 g/mol
Exact Mass778.17
IUPAC Namebenzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)
SMILESBrc1c2c([c-]c3cc4ccccc4cc13)Cc1ccccc1C2.CC[PH+](CC)CC.CC[PH+](CC)CC.[Pd+2].[c-]1ccccc1
InChIInChI=1S/C22H14Br.2C6H15P.C6H5.Pd/c23-22-20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)22;2*1-4-7(5-2)6-3;1-2-4-6-5-3-1;/h1-9,12H,10,13H2;2*4-6H2,1-3H3;1-5H;/q-1;;;-1;+2/p+2
InChIKeyVPVBDYBINUACRJ-UHFFFAOYSA-P
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.12
LogP ≤ 512.06
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6,13-dibromo-5,14-dihydropentacene
CID 102219532
benzene;benzene;ethane;naphthalene;yttrium
CID 158762188
6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene
CID 159991123
1,4-dibromo-5,12-dihydrotetracene
CID 158501060
5,7,14,16-tetrahydrohexacene
CID 139940246
1-(9H-fluoren-1-yl)-2-naphthalen-1-yl-3-phenylanthracene
CID 141372306
7,14-dihydrobenzo[a]tetracen-7-ol
CID 177323906
2-methyl-7,12-dihydrobenzo[a]anthracene
CID 23624934
2,3,5,12-tetrabromotetracene
CID 59787236
5-bromo-7,7-dimethyl-12H-benzo[a]anthracene
CID 159406823
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene
CID 141470947

Frequently Asked Questions

What is the IUPAC name of benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)?
The IUPAC name of benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium) (CID 134960802) is benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium).
What is the SMILES notation for benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)?
The canonical SMILES for benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium) is Brc1c2c([c-]c3cc4ccccc4cc13)Cc1ccccc1C2.CC[PH+](CC)CC.CC[PH+](CC)CC.[Pd+2].[c-]1ccccc1.
What is the InChIKey of benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)?
The InChIKey is VPVBDYBINUACRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H14Br.2C6H15P.C6H5.Pd/c23-22-20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)22;2*1-4-7(5-2)6-3;1-2-4-6-5-3-1;/h1-9,12H,10,13H2;2*4-6H2,1-3H3;1-5H;/q-1;;;-1;+2/p+2.
What are the key properties of benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium)?
benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium) has a molecular weight of 780.12 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;13-bromo-6,14-dihydro-5H-pentacen-6-ide;palladium(2+);bis(triethylphosphanium) is sourced from PubChem (CID 134960802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).