tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin

C72H76N8O12S4 — CID 160602182

IUPACtetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCN1C=CC(C2=c3ccc([nH]3)=C(C3=CCN(C)C=C3)c3ccc([nH]3)C(C3=CCN(C)C=C3)=c3ccc([nH]3)=C(C3=CCN(C)C=C3)c3ccc2[nH]3)=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/C44H44N8.4C7H8O3S/c1-49-21-13-29(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;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-21,23,25,27,45-48H,22,24,26,28H2,1-4H3;4*2-5H,1H3,(H,8,9,10)
InChIKeySJJNGDRMRLGKGJ-UHFFFAOYSA-N
MW1373.71 g/mol
LogP8.62
Rot. Bonds8

About tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin

tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 160602182) has the molecular formula C72H76N8O12S4 and a molecular weight of 1373.71 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID160602182
Molecular FormulaC72H76N8O12S4
Molecular Weight1373.71 g/mol
Exact Mass1372.45
IUPAC Nametetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCN1C=CC(C2=c3ccc([nH]3)=C(C3=CCN(C)C=C3)c3ccc([nH]3)C(C3=CCN(C)C=C3)=c3ccc([nH]3)=C(C3=CCN(C)C=C3)c3ccc2[nH]3)=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/C44H44N8.4C7H8O3S/c1-49-21-13-29(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;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-21,23,25,27,45-48H,22,24,26,28H2,1-4H3;4*2-5H,1H3,(H,8,9,10)
InChIKeySJJNGDRMRLGKGJ-UHFFFAOYSA-N
XLogP8.62
TPSA293.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.71
LogP ≤ 58.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin (CID 160602182) is tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin is CN1C=CC(C2=c3ccc([nH]3)=C(C3=CCN(C)C=C3)c3ccc([nH]3)C(C3=CCN(C)C=C3)=c3ccc([nH]3)=C(C3=CCN(C)C=C3)c3ccc2[nH]3)=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-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is SJJNGDRMRLGKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N8.4C7H8O3S/c1-49-21-13-29(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;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-21,23,25,27,45-48H,22,24,26,28H2,1-4H3;4*2-5H,1H3,(H,8,9,10).
What are the key properties of tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin?
tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1373.71 g/mol, XLogP of 8.62, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 160602182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).