2-(3-phenylporphyrin-2-yl)ethanol

C28H20N4O — CID 174697306

IUPAC2-(3-phenylporphyrin-2-yl)ethanol
SMILESOCCC1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C28H20N4O/c33-13-12-25-26-16-23-10-8-21(30-23)14-19-6-7-20(29-19)15-22-9-11-24(31-22)17-27(32-26)28(25)18-4-2-1-3-5-18/h1-11,14-17,33H,12-13H2/b19-14-,20-15-,21-14-,22-15-,23-16-,24-17-,26-16-,27-17-
InChIKeyJNIYMOBWNZCXAC-DPZYBVHHSA-N
MW428.50 g/mol
LogP4.86
Rot. Bonds3

About 2-(3-phenylporphyrin-2-yl)ethanol

2-(3-phenylporphyrin-2-yl)ethanol (PubChem CID 174697306) has the molecular formula C28H20N4O and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-(3-phenylporphyrin-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-phenylporphyrin-2-yl)ethanol
PubChem CID174697306
Molecular FormulaC28H20N4O
Molecular Weight428.50 g/mol
Exact Mass428.16
IUPAC Name2-(3-phenylporphyrin-2-yl)ethanol
SMILESOCCC1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C28H20N4O/c33-13-12-25-26-16-23-10-8-21(30-23)14-19-6-7-20(29-19)15-22-9-11-24(31-22)17-27(32-26)28(25)18-4-2-1-3-5-18/h1-11,14-17,33H,12-13H2/b19-14-,20-15-,21-14-,22-15-,23-16-,24-17-,26-16-,27-17-
InChIKeyJNIYMOBWNZCXAC-DPZYBVHHSA-N
XLogP4.86
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylporphyrin-2-yl)ethanol?
The IUPAC name of 2-(3-phenylporphyrin-2-yl)ethanol (CID 174697306) is 2-(3-phenylporphyrin-2-yl)ethanol.
What is the SMILES notation for 2-(3-phenylporphyrin-2-yl)ethanol?
The canonical SMILES for 2-(3-phenylporphyrin-2-yl)ethanol is OCCC1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 2-(3-phenylporphyrin-2-yl)ethanol?
The InChIKey is JNIYMOBWNZCXAC-DPZYBVHHSA-N. The full InChI is InChI=1S/C28H20N4O/c33-13-12-25-26-16-23-10-8-21(30-23)14-19-6-7-20(29-19)15-22-9-11-24(31-22)17-27(32-26)28(25)18-4-2-1-3-5-18/h1-11,14-17,33H,12-13H2/b19-14-,20-15-,21-14-,22-15-,23-16-,24-17-,26-16-,27-17-.
What are the key properties of 2-(3-phenylporphyrin-2-yl)ethanol?
2-(3-phenylporphyrin-2-yl)ethanol has a molecular weight of 428.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylporphyrin-2-yl)ethanol is sourced from PubChem (CID 174697306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).