cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide

C47H33CoN4O — CID 50921065

About cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide

cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 50921065) has the molecular formula C47H33CoN4O and a molecular weight of 728.74 g/mol. Its IUPAC name is cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

• Compound Name: cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
• PubChem CID: 50921065
• Molecular Formula: C47H33CoN4O
• Molecular Weight: 728.74 g/mol
• Exact Mass: 728.20
• IUPAC Name: cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
• SMILES: C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C=C(C)[O-].[Co+3]
• InChI: InChI=1S/C44H28N4.C3H6O.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-3(2)4;/h1-28H;4H,1H2,2H3;/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: TUZVLMILVXFCLD-YKKPBKTHSA-M
• XLogP: 10.46
• TPSA: 77.04 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.74
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide?

The IUPAC name of cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 50921065) is cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide.

What is the SMILES notation for cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide?

The canonical SMILES for cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C=C(C)[O-].[Co+3].

What is the InChIKey of cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide?

The InChIKey is TUZVLMILVXFCLD-YKKPBKTHSA-M. The full InChI is InChI=1S/C44H28N4.C3H6O.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-3(2)4;/h1-28H;4H,1H2,2H3;/q-2;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;.

What are the key properties of cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide?

cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 728.74 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 50921065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).