cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin

C45H30CoN4O — CID 66709206

IUPACcobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin
SMILESCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.[Co]
InChIInChI=1S/C45H30N4O.Co/c1-50-45-38-28-36-25-23-34(47-36)26-33-22-24-35(46-33)27-37-39(29-14-6-2-7-15-29)40(30-16-8-3-9-17-30)43(48-37)41(31-18-10-4-11-19-31)44(49-38)42(45)32-20-12-5-13-21-32;/h2-28H,1H3;/b33-26-,34-26-,35-27-,36-28-,37-27-,38-28-,43-41-,44-41-;
InChIKeySQJSLADXQSLBII-NYZIKGODSA-N
MW701.70 g/mol
LogP9.66
Rot. Bonds5

About cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin

cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin (PubChem CID 66709206) has the molecular formula C45H30CoN4O and a molecular weight of 701.70 g/mol. Its IUPAC name is cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin.

Molecular Properties

Compound Namecobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin
PubChem CID66709206
Molecular FormulaC45H30CoN4O
Molecular Weight701.70 g/mol
Exact Mass701.18
IUPAC Namecobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin
SMILESCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.[Co]
InChIInChI=1S/C45H30N4O.Co/c1-50-45-38-28-36-25-23-34(47-36)26-33-22-24-35(46-33)27-37-39(29-14-6-2-7-15-29)40(30-16-8-3-9-17-30)43(48-37)41(31-18-10-4-11-19-31)44(49-38)42(45)32-20-12-5-13-21-32;/h2-28H,1H3;/b33-26-,34-26-,35-27-,36-28-,37-27-,38-28-,43-41-,44-41-;
InChIKeySQJSLADXQSLBII-NYZIKGODSA-N
XLogP9.66
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.70
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin?
The IUPAC name of cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin (CID 66709206) is cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin.
What is the SMILES notation for cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin?
The canonical SMILES for cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin is COC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.[Co].
What is the InChIKey of cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin?
The InChIKey is SQJSLADXQSLBII-NYZIKGODSA-N. The full InChI is InChI=1S/C45H30N4O.Co/c1-50-45-38-28-36-25-23-34(47-36)26-33-22-24-35(46-33)27-37-39(29-14-6-2-7-15-29)40(30-16-8-3-9-17-30)43(48-37)41(31-18-10-4-11-19-31)44(49-38)42(45)32-20-12-5-13-21-32;/h2-28H,1H3;/b33-26-,34-26-,35-27-,36-28-,37-27-,38-28-,43-41-,44-41-;.
What are the key properties of cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin?
cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin has a molecular weight of 701.70 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;2-methoxy-3,5,7,8-tetraphenylporphyrin is sourced from PubChem (CID 66709206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).