copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C56H52CuN4 — CID 139135150

IUPACcopper;2,3,7,8,12,13-hexaethyl-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)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Cu]
InChIInChI=1S/C56H52N4.Cu/c1-7-39-41(9-3)53-49(37-29-21-15-22-30-37)55-43(11-5)44(12-6)56(60-55)50(38-31-23-16-24-32-38)54-42(10-4)40(8-2)52(59-54)48(36-27-19-14-20-28-36)46-34-33-45(57-46)47(51(39)58-53)35-25-17-13-18-26-35;/h13-34H,7-12H2,1-6H3;
InChIKeyNBNSYEJKQDYLFJ-UHFFFAOYSA-N
MW844.61 g/mol
LogP11.28
Rot. Bonds10

About copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139135150) has the molecular formula C56H52CuN4 and a molecular weight of 844.61 g/mol. Its IUPAC name is copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

Compound Namecopper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
PubChem CID139135150
Molecular FormulaC56H52CuN4
Molecular Weight844.61 g/mol
Exact Mass843.35
IUPAC Namecopper;2,3,7,8,12,13-hexaethyl-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)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Cu]
InChIInChI=1S/C56H52N4.Cu/c1-7-39-41(9-3)53-49(37-29-21-15-22-30-37)55-43(11-5)44(12-6)56(60-55)50(38-31-23-16-24-32-38)54-42(10-4)40(8-2)52(59-54)48(36-27-19-14-20-28-36)46-34-33-45(57-46)47(51(39)58-53)35-25-17-13-18-26-35;/h13-34H,7-12H2,1-6H3;
InChIKeyNBNSYEJKQDYLFJ-UHFFFAOYSA-N
XLogP11.28
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.61
LogP ≤ 511.28
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;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The IUPAC name of copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139135150) is copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.
What is the SMILES notation for copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The canonical SMILES for copper;2,3,7,8,12,13-hexaethyl-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)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Cu].
What is the InChIKey of copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The InChIKey is NBNSYEJKQDYLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4.Cu/c1-7-39-41(9-3)53-49(37-29-21-15-22-30-37)55-43(11-5)44(12-6)56(60-55)50(38-31-23-16-24-32-38)54-42(10-4)40(8-2)52(59-54)48(36-27-19-14-20-28-36)46-34-33-45(57-46)47(51(39)58-53)35-25-17-13-18-26-35;/h13-34H,7-12H2,1-6H3;.
What are the key properties of copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 844.61 g/mol, XLogP of 11.28, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139135150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).