cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)

C52H34CoN8O6S2 — CID 87118280

IUPACcobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.O=S(=O)([O-])c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.[Co+2]
InChIInChI=1S/2C26H18N4O3S.Co/c2*31-34(32,33)23-9-1-16(2-10-23)26-24-11-7-21(29-24)14-19-5-3-17(27-19)13-18-4-6-20(28-18)15-22-8-12-25(26)30-22;/h2*1-15,27-28H,(H,31,32,33);/q;;+2/p-2/b2*17-13-,18-13-,19-14-,20-15-,21-14-,22-15-,26-24-,26-25-;
InChIKeyJAYZOLIZSGKZQP-UBOXYELISA-L
MW989.96 g/mol
LogP10.45
Rot. Bonds4

About cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)

cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate) (PubChem CID 87118280) has the molecular formula C52H34CoN8O6S2 and a molecular weight of 989.96 g/mol. Its IUPAC name is cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate).

Molecular Properties

Compound Namecobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
PubChem CID87118280
Molecular FormulaC52H34CoN8O6S2
Molecular Weight989.96 g/mol
Exact Mass989.14
IUPAC Namecobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.O=S(=O)([O-])c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.[Co+2]
InChIInChI=1S/2C26H18N4O3S.Co/c2*31-34(32,33)23-9-1-16(2-10-23)26-24-11-7-21(29-24)14-19-5-3-17(27-19)13-18-4-6-20(28-18)15-22-8-12-25(26)30-22;/h2*1-15,27-28H,(H,31,32,33);/q;;+2/p-2/b2*17-13-,18-13-,19-14-,20-15-,21-14-,22-15-,26-24-,26-25-;
InChIKeyJAYZOLIZSGKZQP-UBOXYELISA-L
XLogP10.45
TPSA229.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.96
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)
CID 173451966
15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 86093566
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin
CID 173224734
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride
CID 161394500
15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 87223588
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
15-[4-[2-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]naphthalen-1-yl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 101212276
15-methyl-21,22-dihydroporphyrin
CID 58018116
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)?
The IUPAC name of cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate) (CID 87118280) is cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate).
What is the SMILES notation for cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)?
The canonical SMILES for cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate) is O=S(=O)([O-])c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.O=S(=O)([O-])c1ccc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)cc1.[Co+2].
What is the InChIKey of cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)?
The InChIKey is JAYZOLIZSGKZQP-UBOXYELISA-L. The full InChI is InChI=1S/2C26H18N4O3S.Co/c2*31-34(32,33)23-9-1-16(2-10-23)26-24-11-7-21(29-24)14-19-5-3-17(27-19)13-18-4-6-20(28-18)15-22-8-12-25(26)30-22;/h2*1-15,27-28H,(H,31,32,33);/q;;+2/p-2/b2*17-13-,18-13-,19-14-,20-15-,21-14-,22-15-,26-24-,26-25-;.
What are the key properties of cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate)?
cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate) has a molecular weight of 989.96 g/mol, XLogP of 10.45, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(4-(23,24-dihydroporphyrin-5-yl)benzenesulfonate) is sourced from PubChem (CID 87118280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).