N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide

C51H41N8O+3 — CID 135530790

About N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide

N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide (PubChem CID 135530790) has the molecular formula C51H41N8O+3 and a molecular weight of 781.94 g/mol. Its IUPAC name is N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide
• PubChem CID: 135530790
• Molecular Formula: C51H41N8O+3
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.34
• IUPAC Name: N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide
• SMILES: C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc(c(-c5ccc(NC(=O)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C51H40N8O/c1-57-27-7-12-35(30-57)48-41-21-19-39(53-41)47(33-15-17-38(18-16-33)52-51(60)34-10-5-4-6-11-34)40-20-22-42(54-40)49(36-13-8-28-58(2)31-36)44-24-26-46(56-44)50(45-25-23-43(48)55-45)37-14-9-29-59(3)32-37/h4-32H,1-3H3,(H2-,52,53,54,55,56,60)/q+2/p+1/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
• InChIKey: XLZNZWVFLKUUPJ-VZQFQVGISA-O
• XLogP: 9.05
• TPSA: 98.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

The IUPAC name of N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide (CID 135530790) is N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide.

What is the SMILES notation for N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

The canonical SMILES for N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide is C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc(c(-c5ccc(NC(=O)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

The InChIKey is XLZNZWVFLKUUPJ-VZQFQVGISA-O. The full InChI is InChI=1S/C51H40N8O/c1-57-27-7-12-35(30-57)48-41-21-19-39(53-41)47(33-15-17-38(18-16-33)52-51(60)34-10-5-4-6-11-34)40-20-22-42(54-40)49(36-13-8-28-58(2)31-36)44-24-26-46(56-44)50(45-25-23-43(48)55-45)37-14-9-29-59(3)32-37/h4-32H,1-3H3,(H2-,52,53,54,55,56,60)/q+2/p+1/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-.

What are the key properties of N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide?

N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide has a molecular weight of 781.94 g/mol, XLogP of 9.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[10,15,20-tris(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]benzamide is sourced from PubChem (CID 135530790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).