cobalt;21,22-dihydroporphyrin;1-phenylethanone

C28H21CoN4O- — CID 174566925

IUPACcobalt;21,22-dihydroporphyrin;1-phenylethanone
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CC(=O)c1[c-]cccc1.[Co]
InChIInChI=1S/C20H14N4.C8H7O.Co/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;1-7(9)8-5-3-2-4-6-8;/h1-12,21-22H;2-5H,1H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyTVMCBYZUMVQCPG-IAULSPAKSA-N
MW488.44 g/mol
LogP6.34
Rot. Bonds1

About cobalt;21,22-dihydroporphyrin;1-phenylethanone

cobalt;21,22-dihydroporphyrin;1-phenylethanone (PubChem CID 174566925) has the molecular formula C28H21CoN4O- and a molecular weight of 488.44 g/mol. Its IUPAC name is cobalt;21,22-dihydroporphyrin;1-phenylethanone.

Molecular Properties

Compound Namecobalt;21,22-dihydroporphyrin;1-phenylethanone
PubChem CID174566925
Molecular FormulaC28H21CoN4O-
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Namecobalt;21,22-dihydroporphyrin;1-phenylethanone
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CC(=O)c1[c-]cccc1.[Co]
InChIInChI=1S/C20H14N4.C8H7O.Co/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;1-7(9)8-5-3-2-4-6-8;/h1-12,21-22H;2-5H,1H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyTVMCBYZUMVQCPG-IAULSPAKSA-N
XLogP6.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 56.34
H-Bond Donors ≤ 52
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 cobalt;21,22-dihydroporphyrin;1-phenylethanone?
The IUPAC name of cobalt;21,22-dihydroporphyrin;1-phenylethanone (CID 174566925) is cobalt;21,22-dihydroporphyrin;1-phenylethanone.
What is the SMILES notation for cobalt;21,22-dihydroporphyrin;1-phenylethanone?
The canonical SMILES for cobalt;21,22-dihydroporphyrin;1-phenylethanone is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CC(=O)c1[c-]cccc1.[Co].
What is the InChIKey of cobalt;21,22-dihydroporphyrin;1-phenylethanone?
The InChIKey is TVMCBYZUMVQCPG-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C8H7O.Co/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;1-7(9)8-5-3-2-4-6-8;/h1-12,21-22H;2-5H,1H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of cobalt;21,22-dihydroporphyrin;1-phenylethanone?
cobalt;21,22-dihydroporphyrin;1-phenylethanone has a molecular weight of 488.44 g/mol, XLogP of 6.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;21,22-dihydroporphyrin;1-phenylethanone is sourced from PubChem (CID 174566925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).