3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol

C56H52N4O2 — CID 175276955

IUPAC3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol
SMILESCCCCCCCCCCCCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/O)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C56H52N4O2/c1-2-3-4-5-6-7-8-9-10-23-36-62-56-51(42-30-21-14-22-31-42)53-50(41-28-19-13-20-29-41)52-49(40-26-17-12-18-27-40)48(39-24-15-11-16-25-39)47(59-52)38-45-33-32-43(57-45)37-44-34-35-46(58-44)55(61)54(56)60-53/h11-22,24-35,37-38,61H,2-10,23,36H2,1H3/b43-37-,44-37-,45-38-,47-38-,52-50-,53-50-,55-46+,55-54+
InChIKeyMCBJESFIHHRLGD-COLAJKSZSA-N
MW813.06 g/mol
LogP13.84
Rot. Bonds16

About 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol

3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol (PubChem CID 175276955) has the molecular formula C56H52N4O2 and a molecular weight of 813.06 g/mol. Its IUPAC name is 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol.

Molecular Properties

Compound Name3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol
PubChem CID175276955
Molecular FormulaC56H52N4O2
Molecular Weight813.06 g/mol
Exact Mass812.41
IUPAC Name3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol
SMILESCCCCCCCCCCCCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/O)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C56H52N4O2/c1-2-3-4-5-6-7-8-9-10-23-36-62-56-51(42-30-21-14-22-31-42)53-50(41-28-19-13-20-29-41)52-49(40-26-17-12-18-27-40)48(39-24-15-11-16-25-39)47(59-52)38-45-33-32-43(57-45)37-44-34-35-46(58-44)55(61)54(56)60-53/h11-22,24-35,37-38,61H,2-10,23,36H2,1H3/b43-37-,44-37-,45-38-,47-38-,52-50-,53-50-,55-46+,55-54+
InChIKeyMCBJESFIHHRLGD-COLAJKSZSA-N
XLogP13.84
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.06
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol?
The IUPAC name of 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol (CID 175276955) is 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol.
What is the SMILES notation for 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol?
The canonical SMILES for 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol is CCCCCCCCCCCCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/O)C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol?
The InChIKey is MCBJESFIHHRLGD-COLAJKSZSA-N. The full InChI is InChI=1S/C56H52N4O2/c1-2-3-4-5-6-7-8-9-10-23-36-62-56-51(42-30-21-14-22-31-42)53-50(41-28-19-13-20-29-41)52-49(40-26-17-12-18-27-40)48(39-24-15-11-16-25-39)47(59-52)38-45-33-32-43(57-45)37-44-34-35-46(58-44)55(61)54(56)60-53/h11-22,24-35,37-38,61H,2-10,23,36H2,1H3/b43-37-,44-37-,45-38-,47-38-,52-50-,53-50-,55-46+,55-54+.
What are the key properties of 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol?
3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol has a molecular weight of 813.06 g/mol, XLogP of 13.84, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxy-2,17,18,20-tetraphenylporphyrin-5-ol is sourced from PubChem (CID 175276955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).