copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C52H44CuN4 — CID 139135147

IUPACcopper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESCCc1c2[n-]c(c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Cu]
InChIInChI=1S/C52H44N4.Cu/c1-5-37-39(7-3)51-48(36-27-19-12-20-28-36)52-40(8-4)38(6-2)50(56-52)47(35-25-17-11-18-26-35)44-32-30-42(54-44)45(33-21-13-9-14-22-33)41-29-31-43(53-41)46(49(37)55-51)34-23-15-10-16-24-34;/h9-32H,5-8H2,1-4H3;
InChIKeySTQMWMKQDMNBJM-UHFFFAOYSA-N
MW788.50 g/mol
LogP10.15
Rot. Bonds8

About copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139135147) has the molecular formula C52H44CuN4 and a molecular weight of 788.50 g/mol. Its IUPAC name is copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

Compound Namecopper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
PubChem CID139135147
Molecular FormulaC52H44CuN4
Molecular Weight788.50 g/mol
Exact Mass787.29
IUPAC Namecopper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESCCc1c2[n-]c(c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Cu]
InChIInChI=1S/C52H44N4.Cu/c1-5-37-39(7-3)51-48(36-27-19-12-20-28-36)52-40(8-4)38(6-2)50(56-52)47(35-25-17-11-18-26-35)44-32-30-42(54-44)45(33-21-13-9-14-22-33)41-29-31-43(53-41)46(49(37)55-51)34-23-15-10-16-24-34;/h9-32H,5-8H2,1-4H3;
InChIKeySTQMWMKQDMNBJM-UHFFFAOYSA-N
XLogP10.15
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.50
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The IUPAC name of copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139135147) is copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.
What is the SMILES notation for copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The canonical SMILES for copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is CCc1c2[n-]c(c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Cu].
What is the InChIKey of copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The InChIKey is STQMWMKQDMNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4.Cu/c1-5-37-39(7-3)51-48(36-27-19-12-20-28-36)52-40(8-4)38(6-2)50(56-52)47(35-25-17-11-18-26-35)44-32-30-42(54-44)45(33-21-13-9-14-22-33)41-29-31-43(53-41)46(49(37)55-51)34-23-15-10-16-24-34;/h9-32H,5-8H2,1-4H3;.
What are the key properties of copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 788.50 g/mol, XLogP of 10.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,3,7,8-tetraethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).