cobalt;21,22-dihydroporphyrin;nitrobenzene

C26H18CoN5O2- — CID 174581534

IUPACcobalt;21,22-dihydroporphyrin;nitrobenzene
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=[N+]([O-])c1cc[c-]cc1.[Co]
InChIInChI=1S/C20H14N4.C6H4NO2.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;8-7(9)6-4-2-1-3-5-6;/h1-12,21-22H;2-5H;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyDLJZNDVMUNEMSE-IAULSPAKSA-N
MW491.40 g/mol
LogP6.05
Rot. Bonds1

About cobalt;21,22-dihydroporphyrin;nitrobenzene

cobalt;21,22-dihydroporphyrin;nitrobenzene (PubChem CID 174581534) has the molecular formula C26H18CoN5O2- and a molecular weight of 491.40 g/mol. Its IUPAC name is cobalt;21,22-dihydroporphyrin;nitrobenzene.

Molecular Properties

Compound Namecobalt;21,22-dihydroporphyrin;nitrobenzene
PubChem CID174581534
Molecular FormulaC26H18CoN5O2-
Molecular Weight491.40 g/mol
Exact Mass491.08
IUPAC Namecobalt;21,22-dihydroporphyrin;nitrobenzene
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=[N+]([O-])c1cc[c-]cc1.[Co]
InChIInChI=1S/C20H14N4.C6H4NO2.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;8-7(9)6-4-2-1-3-5-6;/h1-12,21-22H;2-5H;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyDLJZNDVMUNEMSE-IAULSPAKSA-N
XLogP6.05
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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benzene;21,22-dihydroporphyrin;platinum(4+)
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CID 175757831
CID 175757831
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CID 90198432
10-nitro-21,22-dihydroporphyrin
CID 173125682
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
cobalt;21,22-dihydroporphyrin;1,3,5-triazine
CID 175225634

Frequently Asked Questions

What is the IUPAC name of cobalt;21,22-dihydroporphyrin;nitrobenzene?
The IUPAC name of cobalt;21,22-dihydroporphyrin;nitrobenzene (CID 174581534) is cobalt;21,22-dihydroporphyrin;nitrobenzene.
What is the SMILES notation for cobalt;21,22-dihydroporphyrin;nitrobenzene?
The canonical SMILES for cobalt;21,22-dihydroporphyrin;nitrobenzene is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=[N+]([O-])c1cc[c-]cc1.[Co].
What is the InChIKey of cobalt;21,22-dihydroporphyrin;nitrobenzene?
The InChIKey is DLJZNDVMUNEMSE-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C6H4NO2.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;8-7(9)6-4-2-1-3-5-6;/h1-12,21-22H;2-5H;/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;nitrobenzene?
cobalt;21,22-dihydroporphyrin;nitrobenzene has a molecular weight of 491.40 g/mol, XLogP of 6.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;21,22-dihydroporphyrin;nitrobenzene is sourced from PubChem (CID 174581534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).