4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin

C64H54N7O3S+3 — CID 173100642

About 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin

4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin (PubChem CID 173100642) has the molecular formula C64H54N7O3S+3 and a molecular weight of 1001.25 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin
• PubChem CID: 173100642
• Molecular Formula: C64H54N7O3S+3
• Molecular Weight: 1001.25 g/mol
• Exact Mass: 1000.40
• IUPAC Name: 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin
• SMILES: CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4ccc5ccc6cccc7ccc4c5c67)c4nc(c(-c5cc[n+](CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C57H45N7.C7H8O3S/c1-4-62-30-24-39(25-31-62)54-44-16-18-46(58-44)55(40-26-32-63(5-2)33-27-40)48-20-22-50(60-48)57(43-15-13-38-11-10-36-8-7-9-37-12-14-42(43)53(38)52(36)37)51-23-21-49(61-51)56(47-19-17-45(54)59-47)41-28-34-64(6-3)35-29-41;1-6-2-4-7(5-3-6)11(8,9)10/h7-35H,4-6H2,1-3H3,(H,58,59,60,61);2-5H,1H3,(H,8,9,10)/q+2;/p+1/b54-44-,54-45-,55-46-,55-48-,56-47-,56-49-,57-50-,57-51-
• InChIKey: NBCILJUOLDVFNV-YQRRWSLASA-O
• XLogP: 13.38
• TPSA: 123.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.25
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin?

The IUPAC name of 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin (CID 173100642) is 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin?

The canonical SMILES for 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin is CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4ccc5ccc6cccc7ccc4c5c67)c4nc(c(-c5cc[n+](CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin?

The InChIKey is NBCILJUOLDVFNV-YQRRWSLASA-O. The full InChI is InChI=1S/C57H45N7.C7H8O3S/c1-4-62-30-24-39(25-31-62)54-44-16-18-46(58-44)55(40-26-32-63(5-2)33-27-40)48-20-22-50(60-48)57(43-15-13-38-11-10-36-8-7-9-37-12-14-42(43)53(38)52(36)37)51-23-21-49(61-51)56(47-19-17-45(54)59-47)41-28-34-64(6-3)35-29-41;1-6-2-4-7(5-3-6)11(8,9)10/h7-35H,4-6H2,1-3H3,(H,58,59,60,61);2-5H,1H3,(H,8,9,10)/q+2;/p+1/b54-44-,54-45-,55-46-,55-48-,56-47-,56-49-,57-50-,57-51-;.

What are the key properties of 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin?

4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin has a molecular weight of 1001.25 g/mol, XLogP of 13.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonic acid;5,10,15-tris(1-ethylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 173100642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).