10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate

C43H35F18N8P3 — CID 10920254

About 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate

10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate (PubChem CID 10920254) has the molecular formula C43H35F18N8P3 and a molecular weight of 1098.69 g/mol. Its IUPAC name is 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate.

Molecular Properties

• Compound Name: 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate
• PubChem CID: 10920254
• Molecular Formula: C43H35F18N8P3
• Molecular Weight: 1098.69 g/mol
• Exact Mass: 1098.19
• IUPAC Name: 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccncc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C43H34N8.3F6P/c1-49-22-14-29(15-23-49)41-34-6-4-32(45-34)40(28-12-20-44-21-13-28)33-5-7-35(46-33)42(30-16-24-50(2)25-17-30)37-9-11-39(48-37)43(38-10-8-36(41)47-38)31-18-26-51(3)27-19-31;3*1-7(2,3,4,5)6/h4-27H,1-3H3,(H,45,46,47,48);;;/q+2;3*-1/p+1/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-
• InChIKey: GPWPDXWDGBABBI-XKMFPTSDSA-O
• XLogP: 17.34
• TPSA: 81.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.69
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate?

The IUPAC name of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate (CID 10920254) is 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate.

What is the SMILES notation for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate?

The canonical SMILES for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccncc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate?

The InChIKey is GPWPDXWDGBABBI-XKMFPTSDSA-O. The full InChI is InChI=1S/C43H34N8.3F6P/c1-49-22-14-29(15-23-49)41-34-6-4-32(45-34)40(28-12-20-44-21-13-28)33-5-7-35(46-33)42(30-16-24-50(2)25-17-30)37-9-11-39(48-37)43(38-10-8-36(41)47-38)31-18-26-51(3)27-19-31;3*1-7(2,3,4,5)6/h4-27H,1-3H3,(H,45,46,47,48);;;/q+2;3*-1/p+1/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;;;.

What are the key properties of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate?

10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate has a molecular weight of 1098.69 g/mol, XLogP of 17.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate is sourced from PubChem (CID 10920254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).