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

C58H72N4O2 — CID 67368981

IUPAC3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol
SMILESCCCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC1=N2
InChIInChI=1S/C58H72N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-31-47-49-33-37-53(59-49)57(43-27-25-29-45(63)41-43)55-39-35-51(61-55)48(32-24-22-20-18-16-14-12-10-8-6-4-2)52-36-40-56(62-52)58(54-38-34-50(47)60-54)44-28-26-30-46(64)42-44/h25-30,33-42,63-64H,3-24,31-32H2,1-2H3/b49-47-,50-47-,51-48-,52-48-,57-53-,57-55-,58-54-,58-56-
InChIKeyJOGXWVWFJAQARQ-RZACCTKDSA-N
MW857.24 g/mol
LogP16.19
Rot. Bonds26

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

3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol (PubChem CID 67368981) has the molecular formula C58H72N4O2 and a molecular weight of 857.24 g/mol. Its IUPAC name is 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol
PubChem CID67368981
Molecular FormulaC58H72N4O2
Molecular Weight857.24 g/mol
Exact Mass856.57
IUPAC Name3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol
SMILESCCCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC1=N2
InChIInChI=1S/C58H72N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-31-47-49-33-37-53(59-49)57(43-27-25-29-45(63)41-43)55-39-35-51(61-55)48(32-24-22-20-18-16-14-12-10-8-6-4-2)52-36-40-56(62-52)58(54-38-34-50(47)60-54)44-28-26-30-46(64)42-44/h25-30,33-42,63-64H,3-24,31-32H2,1-2H3/b49-47-,50-47-,51-48-,52-48-,57-53-,57-55-,58-54-,58-56-
InChIKeyJOGXWVWFJAQARQ-RZACCTKDSA-N
XLogP16.19
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.24
LogP ≤ 516.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol?
The IUPAC name of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol (CID 67368981) is 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol?
The canonical SMILES for 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol is CCCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C(CCCCCCCCCCCCC)=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC1=N2.
What is the InChIKey of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol?
The InChIKey is JOGXWVWFJAQARQ-RZACCTKDSA-N. The full InChI is InChI=1S/C58H72N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-31-47-49-33-37-53(59-49)57(43-27-25-29-45(63)41-43)55-39-35-51(61-55)48(32-24-22-20-18-16-14-12-10-8-6-4-2)52-36-40-56(62-52)58(54-38-34-50(47)60-54)44-28-26-30-46(64)42-44/h25-30,33-42,63-64H,3-24,31-32H2,1-2H3/b49-47-,50-47-,51-48-,52-48-,57-53-,57-55-,58-54-,58-56-.
What are the key properties of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol?
3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol has a molecular weight of 857.24 g/mol, XLogP of 16.19, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol is sourced from PubChem (CID 67368981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).