dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide

C90H68Cu2N12O6S2+4 — CID 160780796

IUPACdicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/C46H32N4O6S2.C44H36N8.2Cu/c1-27-3-7-29(8-4-27)43-35-19-20-36(47-35)44(30-9-5-28(2)6-10-30)38-22-24-40(49-38)46(32-13-17-34(18-14-32)58(54,55)56)42-26-25-41(50-42)45(39-23-21-37(43)48-39)31-11-15-33(16-12-31)57(51,52)53;1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;/h3-26H,1-2H3,(H,51,52,53)(H,54,55,56);5-28H,1-4H3;;/q-2;3*+2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;;;
InChIKeyAKKMUWNLNXWJPU-MUPSFIIFSA-N
MW1604.84 g/mol
LogP15.57
Rot. Bonds10

About dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide

dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide (PubChem CID 160780796) has the molecular formula C90H68Cu2N12O6S2+4 and a molecular weight of 1604.84 g/mol. Its IUPAC name is dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide.

Molecular Properties

Compound Namedicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
PubChem CID160780796
Molecular FormulaC90H68Cu2N12O6S2+4
Molecular Weight1604.84 g/mol
Exact Mass1602.34
IUPAC Namedicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/C46H32N4O6S2.C44H36N8.2Cu/c1-27-3-7-29(8-4-27)43-35-19-20-36(47-35)44(30-9-5-28(2)6-10-30)38-22-24-40(49-38)46(32-13-17-34(18-14-32)58(54,55)56)42-26-25-41(50-42)45(39-23-21-37(43)48-39)31-11-15-33(16-12-31)57(51,52)53;1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;/h3-26H,1-2H3,(H,51,52,53)(H,54,55,56);5-28H,1-4H3;;/q-2;3*+2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;;;
InChIKeyAKKMUWNLNXWJPU-MUPSFIIFSA-N
XLogP15.57
TPSA232.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001604.84
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
The IUPAC name of dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide (CID 160780796) is dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide.
What is the SMILES notation for dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
The canonical SMILES for dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
The InChIKey is AKKMUWNLNXWJPU-MUPSFIIFSA-N. The full InChI is InChI=1S/C46H32N4O6S2.C44H36N8.2Cu/c1-27-3-7-29(8-4-27)43-35-19-20-36(47-35)44(30-9-5-28(2)6-10-30)38-22-24-40(49-38)46(32-13-17-34(18-14-32)58(54,55)56)42-26-25-41(50-42)45(39-23-21-37(43)48-39)31-11-15-33(16-12-31)57(51,52)53;1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;/h3-26H,1-2H3,(H,51,52,53)(H,54,55,56);5-28H,1-4H3;;/q-2;3*+2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;;;.
What are the key properties of dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide has a molecular weight of 1604.84 g/mol, XLogP of 15.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;4-[10,15-bis(4-methylphenyl)-20-(4-sulfophenyl)porphyrin-21,23-diid-5-yl]benzenesulfonic acid;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide is sourced from PubChem (CID 160780796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).