cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C68H44CoN4 — CID 139132455

About cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139132455) has the molecular formula C68H44CoN4 and a molecular weight of 976.06 g/mol. Its IUPAC name is cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• PubChem CID: 139132455
• Molecular Formula: C68H44CoN4
• Molecular Weight: 976.06 g/mol
• Exact Mass: 975.29
• IUPAC Name: cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• SMILES: [Co].c1ccc(-c2c3[n-]c(c2-c2ccccc2)[C+](c2ccccc2)c2ccc([n-]2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+](c2ccccc2)c2ccc([n-]2)[C+]3c2ccccc2)cc1
• InChI: InChI=1S/C68H44N4.Co/c1-9-25-45(26-10-1)57-53-41-42-54(69-53)58(46-27-11-2-12-28-46)67-63(51-37-21-7-22-38-51)64(52-39-23-8-24-40-52)68(72-67)60(48-31-15-4-16-32-48)56-44-43-55(70-56)59(47-29-13-3-14-30-47)66-62(50-35-19-6-20-36-50)61(65(57)71-66)49-33-17-5-18-34-49;/h1-44H
• InChIKey: WMDJGTHWRNUGFK-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 56.40 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.06
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The IUPAC name of cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139132455) is cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

What is the SMILES notation for cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The canonical SMILES for cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is [Co].c1ccc(-c2c3[n-]c(c2-c2ccccc2)[C+](c2ccccc2)c2ccc([n-]2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+](c2ccccc2)c2ccc([n-]2)[C+]3c2ccccc2)cc1.

What is the InChIKey of cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The InChIKey is WMDJGTHWRNUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N4.Co/c1-9-25-45(26-10-1)57-53-41-42-54(69-53)58(46-27-11-2-12-28-46)67-63(51-37-21-7-22-38-51)64(52-39-23-8-24-40-52)68(72-67)60(48-31-15-4-16-32-48)56-44-43-55(70-56)59(47-29-13-3-14-30-47)66-62(50-35-19-6-20-36-50)61(65(57)71-66)49-33-17-5-18-34-49;/h1-44H;.

What are the key properties of cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 976.06 g/mol, XLogP of 14.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;2,3,5,10,12,13,15,20-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139132455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).