2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin

C36H43FN4 — CID 67705172

IUPAC2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin
SMILESCCC1=C(CC)/C2=C(\CC)C3=N/C(=C(/CC)C4=N/C(=C(/F)C5=N/C(=C\C1=N2)C=C5)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H43FN4/c1-9-21-22(10-2)32-27(15-7)33-23(11-3)24(12-4)34(40-33)28(16-8)35-25(13-5)26(14-6)36(41-35)31(37)29-18-17-20(38-29)19-30(21)39-32/h17-19H,9-16H2,1-8H3/b20-19-,30-19-,31-29+,32-27-,33-27-,34-28-,35-28-,36-31+
InChIKeyRZMZSLLSYHYELA-WMUXYFLYSA-N
MW550.77 g/mol
LogP10.12
Rot. Bonds8

About 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin

2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin (PubChem CID 67705172) has the molecular formula C36H43FN4 and a molecular weight of 550.77 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin.

Molecular Properties

Compound Name2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin
PubChem CID67705172
Molecular FormulaC36H43FN4
Molecular Weight550.77 g/mol
Exact Mass550.35
IUPAC Name2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin
SMILESCCC1=C(CC)/C2=C(\CC)C3=N/C(=C(/CC)C4=N/C(=C(/F)C5=N/C(=C\C1=N2)C=C5)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H43FN4/c1-9-21-22(10-2)32-27(15-7)33-23(11-3)24(12-4)34(40-33)28(16-8)35-25(13-5)26(14-6)36(41-35)31(37)29-18-17-20(38-29)19-30(21)39-32/h17-19H,9-16H2,1-8H3/b20-19-,30-19-,31-29+,32-27-,33-27-,34-28-,35-28-,36-31+
InChIKeyRZMZSLLSYHYELA-WMUXYFLYSA-N
XLogP10.12
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 519828
CID 519828
2,3,5,7-Tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)porphyrin
CID 87857516
Porphyrin;5,10,15,20-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)porphyrin
CID 88344942
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
4-Tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 59360004
2,3,5,7,8,10,12,13-Octaethylporphyrin
CID 66586408
2,3,5,7,8,10,12,13-Octaethylporphyrin;ZINC
CID 66586467
2-Ethylporphyrin
CID 66605417
Copper;2,3,5,7,8,10,12,13-octaethylporphyrin
CID 66663117
2,3,5,7-Tetrahexylporphyrin
CID 66685160

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin?
The IUPAC name of 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin (CID 67705172) is 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin.
What is the SMILES notation for 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin?
The canonical SMILES for 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin is CCC1=C(CC)/C2=C(\CC)C3=N/C(=C(/CC)C4=N/C(=C(/F)C5=N/C(=C\C1=N2)C=C5)C(CC)=C4CC)C(CC)=C3CC.
What is the InChIKey of 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin?
The InChIKey is RZMZSLLSYHYELA-WMUXYFLYSA-N. The full InChI is InChI=1S/C36H43FN4/c1-9-21-22(10-2)32-27(15-7)33-23(11-3)24(12-4)34(40-33)28(16-8)35-25(13-5)26(14-6)36(41-35)31(37)29-18-17-20(38-29)19-30(21)39-32/h17-19H,9-16H2,1-8H3/b20-19-,30-19-,31-29+,32-27-,33-27-,34-28-,35-28-,36-31+.
What are the key properties of 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin?
2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin has a molecular weight of 550.77 g/mol, XLogP of 10.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,13-octaethyl-15-fluoroporphyrin is sourced from PubChem (CID 67705172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).