5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin

C44H38N7+3 — CID 91434749

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91434749) has the molecular formula C44H38N7+3 and a molecular weight of 664.84 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91434749
• Molecular Formula: C44H38N7+3
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.32
• IUPAC Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin
• SMILES: C[n+]1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3cc[n+](C)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C44H36N7/c1-49-23-17-30(18-24-49)42-35-11-9-33(45-35)41(29-7-5-4-6-8-29)34-10-12-36(46-34)43(31-19-25-50(2)26-20-31)38-14-16-40(48-38)44(39-15-13-37(42)47-39)32-21-27-51(3)28-22-32/h4-28H,1-3H3,(H2,45,46,47,48)/q+1/p+2
• InChIKey: UNTMJAQXTJJZGK-UHFFFAOYSA-P
• XLogP: 2.78
• TPSA: 74.80 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	2.78
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)-20-phenyl-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin (CID 91434749) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin is C[n+]1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([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)-20-phenyl-21,22,23,24-tetrahydroporphyrin?

The InChIKey is UNTMJAQXTJJZGK-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H36N7/c1-49-23-17-30(18-24-49)42-35-11-9-33(45-35)41(29-7-5-4-6-8-29)34-10-12-36(46-34)43(31-19-25-50(2)26-20-31)38-14-16-40(48-38)44(39-15-13-37(42)47-39)32-21-27-51(3)28-22-32/h4-28H,1-3H3,(H2,45,46,47,48)/q+1/p+2.

What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin?

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 664.84 g/mol, XLogP of 2.78, 4 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)-20-phenyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91434749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).