cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)

C40H30CoN8-4 — CID 175014670

IUPACcobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Co].[c-]1ccccn1.[c-]1ccccn1.[c-]1ccccn1.[c-]1ccccn1
InChIInChI=1S/C20H14N4.4C5H4N.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;4*1-2-4-6-5-3-1;/h1-12,21-22H;4*1-4H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeySDPFNTDFSHEUIT-UCQNTEORSA-N
MW681.67 g/mol
LogP8.18
Rot. Bonds

About cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)

cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide) (PubChem CID 175014670) has the molecular formula C40H30CoN8-4 and a molecular weight of 681.67 g/mol. Its IUPAC name is cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide).

Molecular Properties

Compound Namecobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)
PubChem CID175014670
Molecular FormulaC40H30CoN8-4
Molecular Weight681.67 g/mol
Exact Mass681.19
IUPAC Namecobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Co].[c-]1ccccn1.[c-]1ccccn1.[c-]1ccccn1.[c-]1ccccn1
InChIInChI=1S/C20H14N4.4C5H4N.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;4*1-2-4-6-5-3-1;/h1-12,21-22H;4*1-4H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeySDPFNTDFSHEUIT-UCQNTEORSA-N
XLogP8.18
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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21,22-dihydroporphyrin;ethene
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Frequently Asked Questions

What is the IUPAC name of cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)?
The IUPAC name of cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide) (CID 175014670) is cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide).
What is the SMILES notation for cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)?
The canonical SMILES for cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide) is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Co].[c-]1ccccn1.[c-]1ccccn1.[c-]1ccccn1.[c-]1ccccn1.
What is the InChIKey of cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide)?
The InChIKey is SDPFNTDFSHEUIT-UCQNTEORSA-N. The full InChI is InChI=1S/C20H14N4.4C5H4N.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;4*1-2-4-6-5-3-1;/h1-12,21-22H;4*1-4H;/q;4*-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;tetrakis(2H-pyridin-2-ide)?
cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide) has a molecular weight of 681.67 g/mol, XLogP of 8.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;21,22-dihydroporphyrin;tetrakis(2H-pyridin-2-ide) is sourced from PubChem (CID 175014670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).