7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin

C41H23FN8O2 — CID 67884137

IUPAC7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin
SMILESO=[N+]([O-])c1cc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7ccccn7)C2=N3)C(c2ccccn2)=C6c2ccccn2)C=C5)C=C4)ccc1F
InChIInChI=1S/C41H23FN8O2/c42-31-15-10-24(19-36(31)50(51)52)30-22-29-21-27-12-11-25(46-27)20-26-13-14-28(47-26)23-35-37(32-7-1-4-16-43-32)38(33-8-2-5-17-44-33)41(49-35)39(40(30)48-29)34-9-3-6-18-45-34/h1-23H/b25-20-,26-20-,27-21-,28-23-,29-21-,35-23-,40-39-,41-39-
InChIKeyXDHCVOLBYDKPGY-WEKMOZHTSA-N
MW678.69 g/mol
LogP7.92
Rot. Bonds5

About 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin

7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin (PubChem CID 67884137) has the molecular formula C41H23FN8O2 and a molecular weight of 678.69 g/mol. Its IUPAC name is 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin.

Molecular Properties

Compound Name7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin
PubChem CID67884137
Molecular FormulaC41H23FN8O2
Molecular Weight678.69 g/mol
Exact Mass678.19
IUPAC Name7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin
SMILESO=[N+]([O-])c1cc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7ccccn7)C2=N3)C(c2ccccn2)=C6c2ccccn2)C=C5)C=C4)ccc1F
InChIInChI=1S/C41H23FN8O2/c42-31-15-10-24(19-36(31)50(51)52)30-22-29-21-27-12-11-25(46-27)20-26-13-14-28(47-26)23-35-37(32-7-1-4-16-43-32)38(33-8-2-5-17-44-33)41(49-35)39(40(30)48-29)34-9-3-6-18-45-34/h1-23H/b25-20-,26-20-,27-21-,28-23-,29-21-,35-23-,40-39-,41-39-
InChIKeyXDHCVOLBYDKPGY-WEKMOZHTSA-N
XLogP7.92
TPSA131.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin?
The IUPAC name of 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin (CID 67884137) is 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin.
What is the SMILES notation for 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin?
The canonical SMILES for 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin is O=[N+]([O-])c1cc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7ccccn7)C2=N3)C(c2ccccn2)=C6c2ccccn2)C=C5)C=C4)ccc1F.
What is the InChIKey of 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin?
The InChIKey is XDHCVOLBYDKPGY-WEKMOZHTSA-N. The full InChI is InChI=1S/C41H23FN8O2/c42-31-15-10-24(19-36(31)50(51)52)30-22-29-21-27-12-11-25(46-27)20-26-13-14-28(47-26)23-35-37(32-7-1-4-16-43-32)38(33-8-2-5-17-44-33)41(49-35)39(40(30)48-29)34-9-3-6-18-45-34/h1-23H/b25-20-,26-20-,27-21-,28-23-,29-21-,35-23-,40-39-,41-39-.
What are the key properties of 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin?
7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin has a molecular weight of 678.69 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-nitrophenyl)-2,3,5-tripyridin-2-ylporphyrin is sourced from PubChem (CID 67884137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).