2-(1-phenylethyl)porphyrin

C28H20N4 — CID 67710319

IUPAC2-(1-phenylethyl)porphyrin
SMILESCC(C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1)c1ccccc1
InChIInChI=1S/C28H20N4/c1-18(19-5-3-2-4-6-19)27-16-26-15-24-10-9-22(30-24)13-20-7-8-21(29-20)14-23-11-12-25(31-23)17-28(27)32-26/h2-18H,1H3/b20-13-,21-14-,22-13-,23-14-,24-15-,25-17-,26-15-,28-17-
InChIKeyNEMMADJROCYGCM-PZJDANOYSA-N
MW412.50 g/mol
LogP5.75
Rot. Bonds2

About 2-(1-phenylethyl)porphyrin

2-(1-phenylethyl)porphyrin (PubChem CID 67710319) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-(1-phenylethyl)porphyrin.

Molecular Properties

Compound Name2-(1-phenylethyl)porphyrin
PubChem CID67710319
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name2-(1-phenylethyl)porphyrin
SMILESCC(C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1)c1ccccc1
InChIInChI=1S/C28H20N4/c1-18(19-5-3-2-4-6-19)27-16-26-15-24-10-9-22(30-24)13-20-7-8-21(29-20)14-23-11-12-25(31-23)17-28(27)32-26/h2-18H,1H3/b20-13-,21-14-,22-13-,23-14-,24-15-,25-17-,26-15-,28-17-
InChIKeyNEMMADJROCYGCM-PZJDANOYSA-N
XLogP5.75
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)porphyrin?
The IUPAC name of 2-(1-phenylethyl)porphyrin (CID 67710319) is 2-(1-phenylethyl)porphyrin.
What is the SMILES notation for 2-(1-phenylethyl)porphyrin?
The canonical SMILES for 2-(1-phenylethyl)porphyrin is CC(C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1)c1ccccc1.
What is the InChIKey of 2-(1-phenylethyl)porphyrin?
The InChIKey is NEMMADJROCYGCM-PZJDANOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-18(19-5-3-2-4-6-19)27-16-26-15-24-10-9-22(30-24)13-20-7-8-21(29-20)14-23-11-12-25(31-23)17-28(27)32-26/h2-18H,1H3/b20-13-,21-14-,22-13-,23-14-,24-15-,25-17-,26-15-,28-17-.
What are the key properties of 2-(1-phenylethyl)porphyrin?
2-(1-phenylethyl)porphyrin has a molecular weight of 412.50 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)porphyrin is sourced from PubChem (CID 67710319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).