5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

C41H25FN8O2 — CID 135456157

About 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135456157) has the molecular formula C41H25FN8O2 and a molecular weight of 680.70 g/mol. Its IUPAC name is 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
• PubChem CID: 135456157
• Molecular Formula: C41H25FN8O2
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.21
• IUPAC Name: 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
• SMILES: O=[N+]([O-])c1cc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)ccc1F
• InChI: InChI=1S/C41H25FN8O2/c42-28-2-1-27(23-37(28)50(51)52)41-35-9-7-33(48-35)39(25-13-19-44-20-14-25)31-5-3-29(46-31)38(24-11-17-43-18-12-24)30-4-6-32(47-30)40(26-15-21-45-22-16-26)34-8-10-36(41)49-34/h1-23,46,49H/b38-29-,38-30-,39-31-,39-33-,40-32-,40-34-,41-35-,41-36-
• InChIKey: BLPJSZYZCGDBJJ-ALKJGGIUSA-N
• XLogP: 9.56
• TPSA: 139.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

The IUPAC name of 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (CID 135456157) is 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

The canonical SMILES for 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is O=[N+]([O-])c1cc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)ccc1F.

What is the InChIKey of 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

The InChIKey is BLPJSZYZCGDBJJ-ALKJGGIUSA-N. The full InChI is InChI=1S/C41H25FN8O2/c42-28-2-1-27(23-37(28)50(51)52)41-35-9-7-33(48-35)39(25-13-19-44-20-14-25)31-5-3-29(46-31)38(24-11-17-43-18-12-24)30-4-6-32(47-30)40(26-15-21-45-22-16-26)34-8-10-36(41)49-34/h1-23,46,49H/b38-29-,38-30-,39-31-,39-33-,40-32-,40-34-,41-35-,41-36-.

What are the key properties of 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 680.70 g/mol, XLogP of 9.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluoro-3-nitrophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135456157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).