5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol

C59H78N4O3 — CID 174024691

About 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol

5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol (PubChem CID 174024691) has the molecular formula C59H78N4O3 and a molecular weight of 891.30 g/mol. Its IUPAC name is 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol.

Molecular Properties

• Compound Name: 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol
• PubChem CID: 174024691
• Molecular Formula: C59H78N4O3
• Molecular Weight: 891.30 g/mol
• Exact Mass: 890.61
• IUPAC Name: 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol
• SMILES: CCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)C(C)C3O)C=C2
• InChI: InChI=1S/C59H78N4O3/c1-4-6-8-10-12-14-16-18-20-22-24-32-47-49-34-35-50(60-49)48(33-25-23-21-19-17-15-13-11-9-7-5-2)52-37-39-54(62-52)56(44-29-27-31-46(65)41-44)58-59(66)42(3)57(63-58)55(53-38-36-51(47)61-53)43-28-26-30-45(64)40-43/h26-31,34-42,59,61-62,64-66H,4-25,32-33H2,1-3H3/b49-47-,50-48-,51-47-,52-48-,55-53-,56-54-,57-55-,58-56-
• InChIKey: JRUDQUUCHFHCCZ-UROBSJITSA-N
• XLogP: 16.77
• TPSA: 118.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.30
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol?

The IUPAC name of 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol (CID 174024691) is 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol.

What is the SMILES notation for 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol?

The canonical SMILES for 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol is CCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)C(C)C3O)C=C2.

What is the InChIKey of 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol?

The InChIKey is JRUDQUUCHFHCCZ-UROBSJITSA-N. The full InChI is InChI=1S/C59H78N4O3/c1-4-6-8-10-12-14-16-18-20-22-24-32-47-49-34-35-50(60-49)48(33-25-23-21-19-17-15-13-11-9-7-5-2)52-37-39-54(62-52)56(44-29-27-31-46(65)41-44)58-59(66)42(3)57(63-58)55(53-38-36-51(47)61-53)43-28-26-30-45(64)40-43/h26-31,34-42,59,61-62,64-66H,4-25,32-33H2,1-3H3/b49-47-,50-48-,51-47-,52-48-,55-53-,56-54-,57-55-,58-56-.

What are the key properties of 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol?

5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol has a molecular weight of 891.30 g/mol, XLogP of 16.77, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol is sourced from PubChem (CID 174024691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).