benzoic acid;cadmium;21,22-dihydroporphyrin

C27H19CdN4O2- — CID 88764917

IUPACbenzoic acid;cadmium;21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1cc[c-]cc1.[Cd]
InChIInChI=1S/C20H14N4.C7H5O2.Cd/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-;;
InChIKeyJYYCPMGDTHAUKR-IAULSPAKSA-N
MW543.89 g/mol
LogP5.84
Rot. Bonds1

About benzoic acid;cadmium;21,22-dihydroporphyrin

benzoic acid;cadmium;21,22-dihydroporphyrin (PubChem CID 88764917) has the molecular formula C27H19CdN4O2- and a molecular weight of 543.89 g/mol. Its IUPAC name is benzoic acid;cadmium;21,22-dihydroporphyrin.

Molecular Properties

Compound Namebenzoic acid;cadmium;21,22-dihydroporphyrin
PubChem CID88764917
Molecular FormulaC27H19CdN4O2-
Molecular Weight543.89 g/mol
Exact Mass545.05
IUPAC Namebenzoic acid;cadmium;21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1cc[c-]cc1.[Cd]
InChIInChI=1S/C20H14N4.C7H5O2.Cd/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-;;
InChIKeyJYYCPMGDTHAUKR-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 ≤ 500543.89
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;cadmium;21,22-dihydroporphyrin?
The IUPAC name of benzoic acid;cadmium;21,22-dihydroporphyrin (CID 88764917) is benzoic acid;cadmium;21,22-dihydroporphyrin.
What is the SMILES notation for benzoic acid;cadmium;21,22-dihydroporphyrin?
The canonical SMILES for benzoic acid;cadmium;21,22-dihydroporphyrin is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)c1cc[c-]cc1.[Cd].
What is the InChIKey of benzoic acid;cadmium;21,22-dihydroporphyrin?
The InChIKey is JYYCPMGDTHAUKR-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C7H5O2.Cd/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;cadmium;21,22-dihydroporphyrin?
benzoic acid;cadmium;21,22-dihydroporphyrin has a molecular weight of 543.89 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;cadmium;21,22-dihydroporphyrin is sourced from PubChem (CID 88764917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).