4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C56H62N4O10S3 — CID 136825861

About 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 136825861) has the molecular formula C56H62N4O10S3 and a molecular weight of 1047.33 g/mol. Its IUPAC name is 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• PubChem CID: 136825861
• Molecular Formula: C56H62N4O10S3
• Molecular Weight: 1047.33 g/mol
• Exact Mass: 1046.36
• IUPAC Name: 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCCOc1c2nc(c(-c3ccc(S(=O)(=O)O)cc3)c3ccc([nH]3)c(-c3ccc(S(=O)(=O)O)cc3)c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C56H62N4O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-70-56-51-36-34-49(59-51)54(40-20-26-43(27-21-40)72(64,65)66)47-32-30-45(57-47)53(39-18-24-42(25-19-39)71(61,62)63)46-31-33-48(58-46)55(50-35-37-52(56)60-50)41-22-28-44(29-23-41)73(67,68)69/h18-37,57,60H,2-17,38H2,1H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+
• InChIKey: WCOXIDSIJHZVGV-VUURASSBSA-N
• XLogP: 14.04
• TPSA: 229.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.33
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The IUPAC name of 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 136825861) is 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The canonical SMILES for 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is CCCCCCCCCCCCCCCCCCOc1c2nc(c(-c3ccc(S(=O)(=O)O)cc3)c3ccc([nH]3)c(-c3ccc(S(=O)(=O)O)cc3)c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The InChIKey is WCOXIDSIJHZVGV-VUURASSBSA-N. The full InChI is InChI=1S/C56H62N4O10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-70-56-51-36-34-49(59-51)54(40-20-26-43(27-21-40)72(64,65)66)47-32-30-45(57-47)53(39-18-24-42(25-19-39)71(61,62)63)46-31-33-48(58-46)55(50-35-37-52(56)60-50)41-22-28-44(29-23-41)73(67,68)69/h18-37,57,60H,2-17,38H2,1H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+.

What are the key properties of 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1047.33 g/mol, XLogP of 14.04, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 136825861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).