3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol

C₆₅H₉₄N₄O — CID 87370257

About 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol

3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol (PubChem CID 87370257) has the molecular formula C₆₅H₉₄N₄O and a molecular weight of 947.49 g/mol. Its IUPAC name is 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol
• PubChem CID: 87370257
• Molecular Formula: C₆₅H₉₄N₄O
• Molecular Weight: 947.49 g/mol
• Exact Mass: 946.74
• IUPAC Name: 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol
• SMILES: CCCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC1=N2
• InChI: InChI=1S/C65H94N4O/c1-4-7-10-13-16-19-22-25-28-31-34-40-54-57-43-45-59(66-57)55(41-35-32-29-26-23-20-17-14-11-8-5-2)61-47-49-63(68-61)65(52-38-37-39-53(70)51-52)64-50-48-62(69-64)56(60-46-44-58(54)67-60)42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-51,70H,4-36,40-42H2,1-3H3/b57-54-,58-54-,59-55-,60-56-,61-55-,62-56-,65-63-,65-64-
• InChIKey: WTVXDWUEQWIWJT-CEXFTLRPSA-N
• XLogP: 20.03
• TPSA: 69.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.49
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	1
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 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol?

The IUPAC name of 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol (CID 87370257) is 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol.

What is the SMILES notation for 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol?

The canonical SMILES for 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol is CCCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC1=N2.

What is the InChIKey of 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol?

The InChIKey is WTVXDWUEQWIWJT-CEXFTLRPSA-N. The full InChI is InChI=1S/C65H94N4O/c1-4-7-10-13-16-19-22-25-28-31-34-40-54-57-43-45-59(66-57)55(41-35-32-29-26-23-20-17-14-11-8-5-2)61-47-49-63(68-61)65(52-38-37-39-53(70)51-52)64-50-48-62(69-64)56(60-46-44-58(54)67-60)42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-51,70H,4-36,40-42H2,1-3H3/b57-54-,58-54-,59-55-,60-56-,61-55-,62-56-,65-63-,65-64-.

What are the key properties of 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol?

3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol has a molecular weight of 947.49 g/mol, XLogP of 20.03, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10,15,20-tri(tridecyl)porphyrin-5-yl]phenol is sourced from PubChem (CID 87370257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87370257 — identifiers, structure, computed properties (public domain)

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