2,3,5,7-tetraethylporphyrin

C28H28N4 — CID 68571686

IUPAC2,3,5,7-tetraethylporphyrin
SMILESCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C=C4)C=C3
InChIInChI=1S/C28H28N4/c1-5-17-13-22-15-20-10-9-18(29-20)14-19-11-12-21(30-19)16-26-23(6-2)24(7-3)28(32-26)25(8-4)27(17)31-22/h9-16H,5-8H2,1-4H3/b18-14-,19-14-,20-15-,21-16-,22-15-,26-16-,27-25-,28-25-
InChIKeyBQSQCIQCAFUUOI-LXUBCJOISA-N
MW420.56 g/mol
LogP6.70
Rot. Bonds4

About 2,3,5,7-tetraethylporphyrin

2,3,5,7-tetraethylporphyrin (PubChem CID 68571686) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2,3,5,7-tetraethylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetraethylporphyrin
PubChem CID68571686
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name2,3,5,7-tetraethylporphyrin
SMILESCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C=C4)C=C3
InChIInChI=1S/C28H28N4/c1-5-17-13-22-15-20-10-9-18(29-20)14-19-11-12-21(30-19)16-26-23(6-2)24(7-3)28(32-26)25(8-4)27(17)31-22/h9-16H,5-8H2,1-4H3/b18-14-,19-14-,20-15-,21-16-,22-15-,26-16-,27-25-,28-25-
InChIKeyBQSQCIQCAFUUOI-LXUBCJOISA-N
XLogP6.70
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetraethylporphyrin?
The IUPAC name of 2,3,5,7-tetraethylporphyrin (CID 68571686) is 2,3,5,7-tetraethylporphyrin.
What is the SMILES notation for 2,3,5,7-tetraethylporphyrin?
The canonical SMILES for 2,3,5,7-tetraethylporphyrin is CCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C=C4)C=C3.
What is the InChIKey of 2,3,5,7-tetraethylporphyrin?
The InChIKey is BQSQCIQCAFUUOI-LXUBCJOISA-N. The full InChI is InChI=1S/C28H28N4/c1-5-17-13-22-15-20-10-9-18(29-20)14-19-11-12-21(30-19)16-26-23(6-2)24(7-3)28(32-26)25(8-4)27(17)31-22/h9-16H,5-8H2,1-4H3/b18-14-,19-14-,20-15-,21-16-,22-15-,26-16-,27-25-,28-25-.
What are the key properties of 2,3,5,7-tetraethylporphyrin?
2,3,5,7-tetraethylporphyrin has a molecular weight of 420.56 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetraethylporphyrin is sourced from PubChem (CID 68571686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).