tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin

C54H51N5O12S4 — CID 173224734

IUPACtetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin
SMILESCc1cc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)ccn1.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/C26H19N5.4C7H8O3S/c1-16-12-17(10-11-27-16)26-24-8-6-22(30-24)14-20-4-2-18(28-20)13-19-3-5-21(29-19)15-23-7-9-25(26)31-23;4*1-6-2-4-7(5-3-6)11(8,9)10/h2-15,28-29H,1H3;4*2-5H,1H3,(H,8,9,10)/b18-13-,19-13-,20-14-,21-15-,22-14-,23-15-,26-24-,26-25-;;;;
InChIKeyXCGAJLJGIAUSBJ-RAJINXAHSA-N
MW1090.29 g/mol
LogP10.99
Rot. Bonds5

About tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin

tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin (PubChem CID 173224734) has the molecular formula C54H51N5O12S4 and a molecular weight of 1090.29 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin
PubChem CID173224734
Molecular FormulaC54H51N5O12S4
Molecular Weight1090.29 g/mol
Exact Mass1089.24
IUPAC Nametetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin
SMILESCc1cc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)ccn1.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/C26H19N5.4C7H8O3S/c1-16-12-17(10-11-27-16)26-24-8-6-22(30-24)14-20-4-2-18(28-20)13-19-3-5-21(29-19)15-23-7-9-25(26)31-23;4*1-6-2-4-7(5-3-6)11(8,9)10/h2-15,28-29H,1H3;4*2-5H,1H3,(H,8,9,10)/b18-13-,19-13-,20-14-,21-15-,22-14-,23-15-,26-24-,26-25-;;;;
InChIKeyXCGAJLJGIAUSBJ-RAJINXAHSA-N
XLogP10.99
TPSA287.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.29
LogP ≤ 510.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin?
The IUPAC name of tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin (CID 173224734) is tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin?
The canonical SMILES for tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin is Cc1cc(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)ccn1.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);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin?
The InChIKey is XCGAJLJGIAUSBJ-RAJINXAHSA-N. The full InChI is InChI=1S/C26H19N5.4C7H8O3S/c1-16-12-17(10-11-27-16)26-24-8-6-22(30-24)14-20-4-2-18(28-20)13-19-3-5-21(29-19)15-23-7-9-25(26)31-23;4*1-6-2-4-7(5-3-6)11(8,9)10/h2-15,28-29H,1H3;4*2-5H,1H3,(H,8,9,10)/b18-13-,19-13-,20-14-,21-15-,22-14-,23-15-,26-24-,26-25-;;;;.
What are the key properties of tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin?
tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin has a molecular weight of 1090.29 g/mol, XLogP of 10.99, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzenesulfonic acid);15-(2-methyl-4-pyridinyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 173224734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).