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3-(10,15,20-triphenylporphyrin-2-yl)phenol

C44H28N4O — CID 67104555

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(10,15,20-triphenylporphyrin-2-yl)phenol
SMILESOc1cccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C44H28N4O/c49-34-18-10-17-31(25-34)35-27-33-26-32-19-20-36(45-32)41(28-11-4-1-5-12-28)37-21-22-38(47-37)42(29-13-6-2-7-14-29)39-23-24-40(48-39)43(44(35)46-33)30-15-8-3-9-16-30/h1-27,49H/b32-26-,33-26-,41-36-,41-37-,42-38-,42-39-,43-40-,44-43-
InChIKeyHYAXZQYJTGESEV-AIAVFDNLSA-N
MW628.74 g/mol
LogP9.39
Rot. Bonds4

About 3-(10,15,20-triphenylporphyrin-2-yl)phenol

3-(10,15,20-triphenylporphyrin-2-yl)phenol (PubChem CID 67104555) has the molecular formula C44H28N4O and a molecular weight of 628.74 g/mol. Its IUPAC name is 3-(10,15,20-triphenylporphyrin-2-yl)phenol.

Molecular Properties

Compound Name3-(10,15,20-triphenylporphyrin-2-yl)phenol
PubChem CID67104555
Molecular FormulaC44H28N4O
Molecular Weight628.74 g/mol
Exact Mass628.23
IUPAC Name3-(10,15,20-triphenylporphyrin-2-yl)phenol
SMILESOc1cccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C44H28N4O/c49-34-18-10-17-31(25-34)35-27-33-26-32-19-20-36(45-32)41(28-11-4-1-5-12-28)37-21-22-38(47-37)42(29-13-6-2-7-14-29)39-23-24-40(48-39)43(44(35)46-33)30-15-8-3-9-16-30/h1-27,49H/b32-26-,33-26-,41-36-,41-37-,42-38-,42-39-,43-40-,44-43-
InChIKeyHYAXZQYJTGESEV-AIAVFDNLSA-N
XLogP9.39
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(10,15,20-triphenylporphyrin-2-yl)phenol?
The IUPAC name of 3-(10,15,20-triphenylporphyrin-2-yl)phenol (CID 67104555) is 3-(10,15,20-triphenylporphyrin-2-yl)phenol.
What is the SMILES notation for 3-(10,15,20-triphenylporphyrin-2-yl)phenol?
The canonical SMILES for 3-(10,15,20-triphenylporphyrin-2-yl)phenol is Oc1cccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)c1.
What is the InChIKey of 3-(10,15,20-triphenylporphyrin-2-yl)phenol?
The InChIKey is HYAXZQYJTGESEV-AIAVFDNLSA-N. The full InChI is InChI=1S/C44H28N4O/c49-34-18-10-17-31(25-34)35-27-33-26-32-19-20-36(45-32)41(28-11-4-1-5-12-28)37-21-22-38(47-37)42(29-13-6-2-7-14-29)39-23-24-40(48-39)43(44(35)46-33)30-15-8-3-9-16-30/h1-27,49H/b32-26-,33-26-,41-36-,41-37-,42-38-,42-39-,43-40-,44-43-.
What are the key properties of 3-(10,15,20-triphenylporphyrin-2-yl)phenol?
3-(10,15,20-triphenylporphyrin-2-yl)phenol has a molecular weight of 628.74 g/mol, XLogP of 9.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,15,20-triphenylporphyrin-2-yl)phenol is sourced from PubChem (CID 67104555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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