zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride

C132H106Cl2N20O12S4Zn+8 — CID 159508606

IUPACzinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride
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.C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)(O)c1ccc(-c2c3[nH+]c(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4[nH+]c(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)=O.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C44H37N8.C44H36N8.C44H30N4O9S3.2ClH.O3S.Zn/c2*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;49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57;;;1-4(2)3;/h5-28H,1-4H3,(H,45,46,47,48);5-28H,1-4H3;1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57);2*1H;;/q+3;+2;;;;;+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKeyMAHVFCIRKNHALB-VXVXTOQPSA-O
MW2428.99 g/mol
LogP13.40
Rot. Bonds15

About zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride

zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride (PubChem CID 159508606) has the molecular formula C132H106Cl2N20O12S4Zn+8 and a molecular weight of 2428.99 g/mol. Its IUPAC name is zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride.

Molecular Properties

Compound Namezinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride
PubChem CID159508606
Molecular FormulaC132H106Cl2N20O12S4Zn+8
Molecular Weight2428.99 g/mol
Exact Mass2424.58
IUPAC Namezinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride
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.C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)(O)c1ccc(-c2c3[nH+]c(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4[nH+]c(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)=O.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C44H37N8.C44H36N8.C44H30N4O9S3.2ClH.O3S.Zn/c2*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;49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57;;;1-4(2)3;/h5-28H,1-4H3,(H,45,46,47,48);5-28H,1-4H3;1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57);2*1H;;/q+3;+2;;;;;+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKeyMAHVFCIRKNHALB-VXVXTOQPSA-O
XLogP13.40
TPSA416.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.99
LogP ≤ 513.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride with MolForge

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Related Compounds

Tmpyp
CID 135442972
Tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(3-fluoro-1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 44281637
5-[4-[1-(Benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride
CID 135860205
5-[5-(9,9-Dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
CID 135860226
5,10,15,20-Tetrakis(1-methyl-4-pyridinio)porphyrin tetra(p-toluenesulfonate)
CID 135741606
tetrakis(N-ethylpyridinium-4-yl)porphyrin tetratosylate
CID 155898869
3-[4-[10,15,20-Tris[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate;hydrochloride
CID 49860867
2-[4-[10,15,20-Tris[1-(2-sulfonatoethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanesulfonate;hydrochloride
CID 49860868
Tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11979833
4-Methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 170841983
3-[4-[10,15,20-Tris[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 44359568
2-[4-[10,15,20-Tris[1-(2-sulfonatoethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanesulfonate
CID 44359618

Frequently Asked Questions

What is the IUPAC name of zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride?
The IUPAC name of zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride (CID 159508606) is zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride.
What is the SMILES notation for zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride?
The canonical SMILES for zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride 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.C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)(O)c1ccc(-c2c3[nH+]c(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4[nH+]c(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=S(=O)=O.[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride?
The InChIKey is MAHVFCIRKNHALB-VXVXTOQPSA-O. The full InChI is InChI=1S/C44H37N8.C44H36N8.C44H30N4O9S3.2ClH.O3S.Zn/c2*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;49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57;;;1-4(2)3;/h5-28H,1-4H3,(H,45,46,47,48);5-28H,1-4H3;1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57);2*1H;;/q+3;+2;;;;;+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;.
What are the key properties of zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride?
zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride has a molecular weight of 2428.99 g/mol, XLogP of 13.40, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-22,24-diium-5-yl]benzenesulfonic acid;sulfur trioxide;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dichloride is sourced from PubChem (CID 159508606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).