cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene

C28H23CoN4O- — CID 174404824

IUPACcobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[CH2-]c1ccc(OC)cc1.[Co]
InChIInChI=1S/C20H14N4.C8H9O.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;1-7-3-5-8(9-2)6-4-7;/h1-12,21-22H;3-6H,1H2,2H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyPJNPSABTQWTVTJ-IAULSPAKSA-N
MW490.45 g/mol
LogP6.53
Rot. Bonds1

About cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene

cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene (PubChem CID 174404824) has the molecular formula C28H23CoN4O- and a molecular weight of 490.45 g/mol. Its IUPAC name is cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene.

Molecular Properties

Compound Namecobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene
PubChem CID174404824
Molecular FormulaC28H23CoN4O-
Molecular Weight490.45 g/mol
Exact Mass490.12
IUPAC Namecobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[CH2-]c1ccc(OC)cc1.[Co]
InChIInChI=1S/C20H14N4.C8H9O.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;1-7-3-5-8(9-2)6-4-7;/h1-12,21-22H;3-6H,1H2,2H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyPJNPSABTQWTVTJ-IAULSPAKSA-N
XLogP6.53
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.53
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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Related Compounds

azane;21,22-dihydroporphyrin;iron
CID 175545548
cobalt;21,22-dihydroporphyrin;1,3,5-triazine
CID 175225634
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
difluoromanganese;21,22-dihydroporphyrin
CID 71270819
CID 88628527
CID 88628527
iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 162251253
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;zinc
CID 175189190
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320

Frequently Asked Questions

What is the IUPAC name of cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene?
The IUPAC name of cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene (CID 174404824) is cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene.
What is the SMILES notation for cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene?
The canonical SMILES for cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[CH2-]c1ccc(OC)cc1.[Co].
What is the InChIKey of cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene?
The InChIKey is PJNPSABTQWTVTJ-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C8H9O.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;1-7-3-5-8(9-2)6-4-7;/h1-12,21-22H;3-6H,1H2,2H3;/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-methanidyl-4-methoxybenzene?
cobalt;21,22-dihydroporphyrin;1-methanidyl-4-methoxybenzene has a molecular weight of 490.45 g/mol, XLogP of 6.53, 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-methanidyl-4-methoxybenzene is sourced from PubChem (CID 174404824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).