5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin

C38H34N7+3 — CID 91607020

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91607020) has the molecular formula C38H34N7+3 and a molecular weight of 588.74 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91607020
• Molecular Formula: C38H34N7+3
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.29
• IUPAC Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
• SMILES: C[n+]1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cc[n+](C)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C38H32N7/c1-43-18-12-25(13-19-43)36-30-6-4-28(39-30)24-29-5-7-31(40-29)37(26-14-20-44(2)21-15-26)33-9-11-35(42-33)38(34-10-8-32(36)41-34)27-16-22-45(3)23-17-27/h4-24H,1-3H3,(H2,39,40,41,42)/q+1/p+2
• InChIKey: OHRROAGUXHSYHY-UHFFFAOYSA-P
• XLogP: 1.36
• TPSA: 74.80 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin (CID 91607020) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin is C[n+]1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cc[n+](C)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1.

What is the InChIKey of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

The InChIKey is OHRROAGUXHSYHY-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H32N7/c1-43-18-12-25(13-19-43)36-30-6-4-28(39-30)24-29-5-7-31(40-29)37(26-14-20-44(2)21-15-26)33-9-11-35(42-33)38(34-10-8-32(36)41-34)27-16-22-45(3)23-17-27/h4-24H,1-3H3,(H2,39,40,41,42)/q+1/p+2.

What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 588.74 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91607020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).