5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin

C40H22F4N8 — CID 135882310

About 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin (PubChem CID 135882310) has the molecular formula C40H22F4N8 and a molecular weight of 690.66 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin
• PubChem CID: 135882310
• Molecular Formula: C40H22F4N8
• Molecular Weight: 690.66 g/mol
• Exact Mass: 690.19
• IUPAC Name: 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin
• SMILES: Fc1ncccc1-c1c2nc(c(-c3cccnc3F)c3ccc([nH]3)c(-c3cccnc3F)c3nc(c(-c4cccnc4F)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C40H22F4N8/c41-37-21(5-1-17-45-37)33-25-9-11-27(49-25)34(22-6-2-18-46-38(22)42)29-13-15-31(51-29)36(24-8-4-20-48-40(24)44)32-16-14-30(52-32)35(28-12-10-26(33)50-28)23-7-3-19-47-39(23)43/h1-20,49,52H/b33-25-,33-26-,34-27-,34-29-,35-28-,35-30-,36-31-,36-32-
• InChIKey: CSYJYLWYKYSWOO-UBFKHXMESA-N
• XLogP: 9.46
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin (CID 135882310) is 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin is Fc1ncccc1-c1c2nc(c(-c3cccnc3F)c3ccc([nH]3)c(-c3cccnc3F)c3nc(c(-c4cccnc4F)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin?

The InChIKey is CSYJYLWYKYSWOO-UBFKHXMESA-N. The full InChI is InChI=1S/C40H22F4N8/c41-37-21(5-1-17-45-37)33-25-9-11-27(49-25)34(22-6-2-18-46-38(22)42)29-13-15-31(51-29)36(24-8-4-20-48-40(24)44)32-16-14-30(52-32)35(28-12-10-26(33)50-28)23-7-3-19-47-39(23)43/h1-20,49,52H/b33-25-,33-26-,34-27-,34-29-,35-28-,35-30-,36-31-,36-32-.

What are the key properties of 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin has a molecular weight of 690.66 g/mol, XLogP of 9.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135882310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).