tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C76H74N8O12S4 — CID 155898869

IUPACtetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc(c(-c5cc[n+](CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H45N8.4C7H8O3S/c1-5-53-25-17-33(18-26-53)45-37-9-11-39(49-37)46(34-19-27-54(6-2)28-20-34)41-13-15-43(51-41)48(36-23-31-56(8-4)32-24-36)44-16-14-42(52-44)47(40-12-10-38(45)50-40)35-21-29-55(7-3)30-22-35;4*1-6-2-4-7(5-3-6)11(8,9)10/h9-32H,5-8H2,1-4H3,(H,49,50,51,52);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;;
InChIKeyRPUKJBJAOIJWNK-ZEZVWJHESA-K
MW1419.74 g/mol
LogP12.15
Rot. Bonds12

About tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 155898869) has the molecular formula C76H74N8O12S4 and a molecular weight of 1419.74 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
PubChem CID155898869
Molecular FormulaC76H74N8O12S4
Molecular Weight1419.74 g/mol
Exact Mass1418.43
IUPAC Nametetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc(c(-c5cc[n+](CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H45N8.4C7H8O3S/c1-5-53-25-17-33(18-26-53)45-37-9-11-39(49-37)46(34-19-27-54(6-2)28-20-34)41-13-15-43(51-41)48(36-23-31-56(8-4)32-24-36)44-16-14-42(52-44)47(40-12-10-38(45)50-40)35-21-29-55(7-3)30-22-35;4*1-6-2-4-7(5-3-6)11(8,9)10/h9-32H,5-8H2,1-4H3,(H,49,50,51,52);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;;
InChIKeyRPUKJBJAOIJWNK-ZEZVWJHESA-K
XLogP12.15
TPSA301.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.74
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 155898869) is tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc(c(-c5cc[n+](CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The InChIKey is RPUKJBJAOIJWNK-ZEZVWJHESA-K. The full InChI is InChI=1S/C48H45N8.4C7H8O3S/c1-5-53-25-17-33(18-26-53)45-37-9-11-39(49-37)46(34-19-27-54(6-2)28-20-34)41-13-15-43(51-41)48(36-23-31-56(8-4)32-24-36)44-16-14-42(52-44)47(40-12-10-38(45)50-40)35-21-29-55(7-3)30-22-35;4*1-6-2-4-7(5-3-6)11(8,9)10/h9-32H,5-8H2,1-4H3,(H,49,50,51,52);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;;;.
What are the key properties of tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 1419.74 g/mol, XLogP of 12.15, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-ethylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 155898869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).