copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate

C52H36CuN4O8-4 — CID 54606562

IUPACcopper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccc(C(=O)OC)cc3)c3ccc([n-]3)/C(c3ccc(C(=O)OC)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Cu]
InChIInChI=1S/C52H38N4O8.Cu/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;/h5-28H,1-4H3,(H2-2,53,54,55,56,57,58,59,60);/q-2;/p-2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyLQAWMSBZDFPWDH-NHZJRHMYSA-L
MW908.43 g/mol
LogP3.96
Rot. Bonds8

About copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate

copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate (PubChem CID 54606562) has the molecular formula C52H36CuN4O8-4 and a molecular weight of 908.43 g/mol. Its IUPAC name is copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate.

Molecular Properties

Compound Namecopper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate
PubChem CID54606562
Molecular FormulaC52H36CuN4O8-4
Molecular Weight908.43 g/mol
Exact Mass907.19
IUPAC Namecopper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccc(C(=O)OC)cc3)c3ccc([n-]3)/C(c3ccc(C(=O)OC)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Cu]
InChIInChI=1S/C52H38N4O8.Cu/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;/h5-28H,1-4H3,(H2-2,53,54,55,56,57,58,59,60);/q-2;/p-2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyLQAWMSBZDFPWDH-NHZJRHMYSA-L
XLogP3.96
TPSA161.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500908.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate?
The IUPAC name of copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate (CID 54606562) is copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate.
What is the SMILES notation for copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate?
The canonical SMILES for copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate is COC(=O)c1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccc(C(=O)OC)cc3)c3ccc([n-]3)/C(c3ccc(C(=O)OC)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Cu].
What is the InChIKey of copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate?
The InChIKey is LQAWMSBZDFPWDH-NHZJRHMYSA-L. The full InChI is InChI=1S/C52H38N4O8.Cu/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;/h5-28H,1-4H3,(H2-2,53,54,55,56,57,58,59,60);/q-2;/p-2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate?
copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate has a molecular weight of 908.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate is sourced from PubChem (CID 54606562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).