3-Porphyrin-2-ylphenol

C26H16N4O — CID 68514399

IUPAC3-porphyrin-2-ylphenol
SMILESOc1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C26H16N4O/c31-24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(29-20)15-26(25)30-23/h1-15,31H/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-
InChIKeyWBVMYCVOGXCLSZ-MSAGHTCWSA-N
MW400.44 g/mol
LogP4.81
Rot. Bonds1

About 3-Porphyrin-2-ylphenol

3-Porphyrin-2-ylphenol (PubChem CID 68514399) has the molecular formula C26H16N4O and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-porphyrin-2-ylphenol.

Molecular Properties

Compound Name3-Porphyrin-2-ylphenol
PubChem CID68514399
Molecular FormulaC26H16N4O
Molecular Weight400.44 g/mol
Exact Mass400.13
IUPAC Name3-porphyrin-2-ylphenol
SMILESOc1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C26H16N4O/c31-24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(29-20)15-26(25)30-23/h1-15,31H/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-
InChIKeyWBVMYCVOGXCLSZ-MSAGHTCWSA-N
XLogP4.81
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-Porphyrin-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-Porphyrin-2-ylphenol?
The IUPAC name of 3-Porphyrin-2-ylphenol (CID 68514399) is 3-porphyrin-2-ylphenol.
What is the SMILES notation for 3-Porphyrin-2-ylphenol?
The canonical SMILES for 3-Porphyrin-2-ylphenol is Oc1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1.
What is the InChIKey of 3-Porphyrin-2-ylphenol?
The InChIKey is WBVMYCVOGXCLSZ-MSAGHTCWSA-N. The full InChI is InChI=1S/C26H16N4O/c31-24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(29-20)15-26(25)30-23/h1-15,31H/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-.
What are the key properties of 3-Porphyrin-2-ylphenol?
3-Porphyrin-2-ylphenol has a molecular weight of 400.44 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Porphyrin-2-ylphenol is sourced from PubChem (CID 68514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).