4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

C51H45N8O3S+3 — CID 170841983

About 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (PubChem CID 170841983) has the molecular formula C51H45N8O3S+3 and a molecular weight of 850.04 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• PubChem CID: 170841983
• Molecular Formula: C51H45N8O3S+3
• Molecular Weight: 850.04 g/mol
• Exact Mass: 849.33
• IUPAC Name: 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C44H37N8.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,48);2-5H,1H3,(H,8,9,10)/q+3;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: LZWDWCBCNUIVSC-DAJBKUBHSA-N
• XLogP: 7.52
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.04
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The IUPAC name of 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (CID 170841983) is 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

What is the SMILES notation for 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The canonical SMILES for 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The InChIKey is LZWDWCBCNUIVSC-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H37N8.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,48);2-5H,1H3,(H,8,9,10)/q+3;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.

What are the key properties of 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin has a molecular weight of 850.04 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 170841983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).