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

C54H42N7+3 — CID 91204185

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

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91204185) has the molecular formula C54H42N7+3 and a molecular weight of 788.98 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91204185
• Molecular Formula: C54H42N7+3
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.35
• IUPAC Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
• SMILES: C[n+]1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3ccc4ccc5cccc6ccc3c4c56)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C54H40N7/c1-59-27-21-36(22-28-59)51-41-13-15-43(55-41)52(37-23-29-60(2)30-24-37)45-17-19-47(57-45)54(40-12-10-35-8-7-33-5-4-6-34-9-11-39(40)50(35)49(33)34)48-20-18-46(58-48)53(44-16-14-42(51)56-44)38-25-31-61(3)32-26-38/h4-32H,1-3H3,(H2,55,56,57,58)/q+1/p+2
• InChIKey: ZMGZHUJGGPLQJC-UHFFFAOYSA-P
• XLogP: 5.67
• TPSA: 74.80 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-pyren-1-yl-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin (CID 91204185) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin.

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

The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin is C[n+]1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3ccc4ccc5cccc6ccc3c4c56)=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-pyren-1-yl-21,22,23,24-tetrahydroporphyrin?

The InChIKey is ZMGZHUJGGPLQJC-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H40N7/c1-59-27-21-36(22-28-59)51-41-13-15-43(55-41)52(37-23-29-60(2)30-24-37)45-17-19-47(57-45)54(40-12-10-35-8-7-33-5-4-6-34-9-11-39(40)50(35)49(33)34)48-20-18-46(58-48)53(44-16-14-42(51)56-44)38-25-31-61(3)32-26-38/h4-32H,1-3H3,(H2,55,56,57,58)/q+1/p+2.

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

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 788.98 g/mol, XLogP of 5.67, 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-pyren-1-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91204185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).