cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide

C48H36CoN4O4 — CID 4009493

IUPACcobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyQBCIMRXPMLWVML-NHZJRHMYSA-N
MW791.77 g/mol
LogP10.61
Rot. Bonds8

About cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide

cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide (PubChem CID 4009493) has the molecular formula C48H36CoN4O4 and a molecular weight of 791.77 g/mol. Its IUPAC name is cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namecobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
PubChem CID4009493
Molecular FormulaC48H36CoN4O4
Molecular Weight791.77 g/mol
Exact Mass791.21
IUPAC Namecobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyQBCIMRXPMLWVML-NHZJRHMYSA-N
XLogP10.61
TPSA90.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.77
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The IUPAC name of cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide (CID 4009493) is cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide.
What is the SMILES notation for cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The canonical SMILES for cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2].
What is the InChIKey of cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The InChIKey is QBCIMRXPMLWVML-NHZJRHMYSA-N. The full InChI is InChI=1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide has a molecular weight of 791.77 g/mol, XLogP of 10.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 4009493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).