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

C72H74N8O12S4 — CID 135741606

IUPACtetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin
SMILESCN1C=CC(c2c3nc(c(C4=CCN(C)C=C4)c4ccc([nH]4)c(C4=CCN(C)C=C4)c4nc(c(C5=CCN(C)C=C5)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/C44H42N8.4C7H8O3S/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)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKeyREKONXVRGOWDHJ-GVHKZQBISA-N
MW1371.70 g/mol
LogP12.99
Rot. Bonds8

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

tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin (PubChem CID 135741606) has the molecular formula C72H74N8O12S4 and a molecular weight of 1371.70 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin
PubChem CID135741606
Molecular FormulaC72H74N8O12S4
Molecular Weight1371.70 g/mol
Exact Mass1370.43
IUPAC Nametetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin
SMILESCN1C=CC(c2c3nc(c(C4=CCN(C)C=C4)c4ccc([nH]4)c(C4=CCN(C)C=C4)c4nc(c(C5=CCN(C)C=C5)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/C44H42N8.4C7H8O3S/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)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;
InChIKeyREKONXVRGOWDHJ-GVHKZQBISA-N
XLogP12.99
TPSA287.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.70
LogP ≤ 512.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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)-21,23-dihydroporphyrin?
The IUPAC name of tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin (CID 135741606) is tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin is CN1C=CC(c2c3nc(c(C4=CCN(C)C=C4)c4ccc([nH]4)c(C4=CCN(C)C=C4)c4nc(c(C5=CCN(C)C=C5)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-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?
The InChIKey is REKONXVRGOWDHJ-GVHKZQBISA-N. The full InChI is InChI=1S/C44H42N8.4C7H8O3S/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)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;.
What are the key properties of tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin?
tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin has a molecular weight of 1371.70 g/mol, XLogP of 12.99, 8 rotatable bonds, 6 hydrogen bond donors, and 14 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)-21,23-dihydroporphyrin is sourced from PubChem (CID 135741606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).