2-ethylporphyrin

C22H16N4 — CID 66605417

IUPAC2-ethylporphyrin
SMILESCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C22H16N4/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21/h3-13H,2H2,1H3/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-
InChIKeyJTUMRGJDMMRZIF-LGRBBWKFSA-N
MW336.40 g/mol
LogP4.36
Rot. Bonds1

About 2-ethylporphyrin

2-ethylporphyrin (PubChem CID 66605417) has the molecular formula C22H16N4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-ethylporphyrin.

Molecular Properties

Compound Name2-ethylporphyrin
PubChem CID66605417
Molecular FormulaC22H16N4
Molecular Weight336.40 g/mol
Exact Mass336.14
IUPAC Name2-ethylporphyrin
SMILESCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C22H16N4/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21/h3-13H,2H2,1H3/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-
InChIKeyJTUMRGJDMMRZIF-LGRBBWKFSA-N
XLogP4.36
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 519828
CID 519828
Porphyrin-ring
CID 5481287
2,3,5,7,8,10,12,13-Octaethyl-15-fluoroporphyrin
CID 67705172
2-(Trifluoromethyl)porphyrin
CID 174514806
Ethylidene bilin
CID 129668182
2,7,12,17-Tetrafluoro-3,8,13,18-tetramethylporphyrin
CID 164187701
2,8,12,18-Tetraethyl-3,7,13,17-tetramethylporphyrin
CID 5380079
2,7,12,17-Tetraethyl-3,8,13,18-tetramethylporphyrin
CID 5380089
2,7,12,18-Tetraethyl-3,8,13,17-tetramethylporphyrin
CID 5463301
Bis(2-ethylcyclopenta[b]pyrrole);zirconium(2+);dichloride
CID 17855735
Bis(2,4,6-trimethylcyclopenta[b]pyrrole);zirconium(2+);dichloride
CID 17855905
CID 23534201
CID 23534201

Frequently Asked Questions

What is the IUPAC name of 2-ethylporphyrin?
The IUPAC name of 2-ethylporphyrin (CID 66605417) is 2-ethylporphyrin.
What is the SMILES notation for 2-ethylporphyrin?
The canonical SMILES for 2-ethylporphyrin is CCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-ethylporphyrin?
The InChIKey is JTUMRGJDMMRZIF-LGRBBWKFSA-N. The full InChI is InChI=1S/C22H16N4/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21/h3-13H,2H2,1H3/b15-10-,16-11-,17-10-,18-11-,19-12-,20-13-,21-12-,22-13-.
What are the key properties of 2-ethylporphyrin?
2-ethylporphyrin has a molecular weight of 336.40 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylporphyrin is sourced from PubChem (CID 66605417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).