benzoic acid;21,22-dihydroporphyrin;palladium

C27H19N4O2Pd- — CID 175116406

IUPACbenzoic acid;21,22-dihydroporphyrin;palladium
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1cc[c-]cc1.[Pd]
InChIInChI=1S/C20H14N4.C7H5O2.Pd/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;8-7(9)6-4-2-1-3-5-6;/h1-12,21-22H;2-5H,(H,8,9);/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyCGFOEDINPPIBHB-IAULSPAKSA-N
MW537.90 g/mol
LogP5.84
Rot. Bonds1

About benzoic acid;21,22-dihydroporphyrin;palladium

benzoic acid;21,22-dihydroporphyrin;palladium (PubChem CID 175116406) has the molecular formula C27H19N4O2Pd- and a molecular weight of 537.90 g/mol. Its IUPAC name is benzoic acid;21,22-dihydroporphyrin;palladium.

Molecular Properties

Compound Namebenzoic acid;21,22-dihydroporphyrin;palladium
PubChem CID175116406
Molecular FormulaC27H19N4O2Pd-
Molecular Weight537.90 g/mol
Exact Mass537.05
IUPAC Namebenzoic acid;21,22-dihydroporphyrin;palladium
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1cc[c-]cc1.[Pd]
InChIInChI=1S/C20H14N4.C7H5O2.Pd/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;8-7(9)6-4-2-1-3-5-6;/h1-12,21-22H;2-5H,(H,8,9);/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyCGFOEDINPPIBHB-IAULSPAKSA-N
XLogP5.84
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;21,22-dihydroporphyrin;palladium?
The IUPAC name of benzoic acid;21,22-dihydroporphyrin;palladium (CID 175116406) is benzoic acid;21,22-dihydroporphyrin;palladium.
What is the SMILES notation for benzoic acid;21,22-dihydroporphyrin;palladium?
The canonical SMILES for benzoic acid;21,22-dihydroporphyrin;palladium is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1cc[c-]cc1.[Pd].
What is the InChIKey of benzoic acid;21,22-dihydroporphyrin;palladium?
The InChIKey is CGFOEDINPPIBHB-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C7H5O2.Pd/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;8-7(9)6-4-2-1-3-5-6;/h1-12,21-22H;2-5H,(H,8,9);/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of benzoic acid;21,22-dihydroporphyrin;palladium?
benzoic acid;21,22-dihydroporphyrin;palladium has a molecular weight of 537.90 g/mol, XLogP of 5.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;21,22-dihydroporphyrin;palladium is sourced from PubChem (CID 175116406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).