(5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)

C50H31N3OPd — CID 139143451

IUPAC—
SMILES[O-]C1=C2c3cccc[cH+]c3/C1=C(\c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Pd]
InChIInChI=1S/C50H31N3O.Pd/c54-50-48-36-24-14-5-15-25-37(36)49(50)47(35-22-12-4-13-23-35)43-31-29-41(53-43)45(33-18-8-2-9-19-33)39-27-26-38(51-39)44(32-16-6-1-7-17-32)40-28-30-42(52-40)46(48)34-20-10-3-11-21-34;/h1-31H;/b48-46-;
InChIKeyQPBWXYCQPWKCRO-MCFDIJQSSA-N
MW796.24 g/mol
LogP8.90
Rot. Bonds4

About (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)

(5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii) (PubChem CID 139143451) has the molecular formula C50H31N3OPd and a molecular weight of 796.24 g/mol.

Molecular Properties

Compound Name(5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)
PubChem CID139143451
Molecular FormulaC50H31N3OPd
Molecular Weight796.24 g/mol
Exact Mass795.15
IUPAC Name—
SMILES[O-]C1=C2c3cccc[cH+]c3/C1=C(\c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Pd]
InChIInChI=1S/C50H31N3O.Pd/c54-50-48-36-24-14-5-15-25-37(36)49(50)47(35-22-12-4-13-23-35)43-31-29-41(53-43)45(33-18-8-2-9-19-33)39-27-26-38(51-39)44(32-16-6-1-7-17-32)40-28-30-42(52-40)46(48)34-20-10-3-11-21-34;/h1-31H;/b48-46-;
InChIKeyQPBWXYCQPWKCRO-MCFDIJQSSA-N
XLogP8.90
TPSA65.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.24
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-Hydroxy-10,15,20-triphenylporphyrinato)nickel(II)
CID 139179806
CID 139143452
CID 139143452

Frequently Asked Questions

What is the IUPAC name of (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)?
The IUPAC name of (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii) (CID 139143451) is not available.
What is the SMILES notation for (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)?
The canonical SMILES for (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii) is [O-]C1=C2c3cccc[cH+]c3/C1=C(\c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Pd].
What is the InChIKey of (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)?
The InChIKey is QPBWXYCQPWKCRO-MCFDIJQSSA-N. The full InChI is InChI=1S/C50H31N3O.Pd/c54-50-48-36-24-14-5-15-25-37(36)49(50)47(35-22-12-4-13-23-35)43-31-29-41(53-43)45(33-18-8-2-9-19-33)39-27-26-38(51-39)44(32-16-6-1-7-17-32)40-28-30-42(52-40)46(48)34-20-10-3-11-21-34;/h1-31H;/b48-46-;.
What are the key properties of (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)?
(5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii) has a molecular weight of 796.24 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii) is sourced from PubChem (CID 139143451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).