10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin

C44H35N8O2+3 — CID 11967237

About 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin

10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin (PubChem CID 11967237) has the molecular formula C44H35N8O2+3 and a molecular weight of 707.82 g/mol. Its IUPAC name is 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin
• PubChem CID: 11967237
• Molecular Formula: C44H35N8O2+3
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.29
• IUPAC Name: 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C44H34N8O2/c1-49-21-15-28(16-22-49)41-33-7-9-35(45-33)42(29-17-23-50(2)24-18-29)37-11-13-39(47-37)44(31-5-4-6-32(27-31)52(53)54)40-14-12-38(48-40)43(36-10-8-34(41)46-36)30-19-25-51(3)26-20-30/h4-27H,1-3H3,(H,45,46,47,48)/q+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: GVHDARWHDKAEGH-LWQDQPMZSA-O
• XLogP: 7.71
• TPSA: 112.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-21,22-dihydroporphyrin?

The IUPAC name of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin (CID 11967237) is 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin.

What is the SMILES notation for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin?

The canonical SMILES for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.

What is the InChIKey of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin?

The InChIKey is GVHDARWHDKAEGH-LWQDQPMZSA-O. The full InChI is InChI=1S/C44H34N8O2/c1-49-21-15-28(16-22-49)41-33-7-9-35(45-33)42(29-17-23-50(2)24-18-29)37-11-13-39(47-37)44(31-5-4-6-32(27-31)52(53)54)40-14-12-38(48-40)43(36-10-8-34(41)46-36)30-19-25-51(3)26-20-30/h4-27H,1-3H3,(H,45,46,47,48)/q+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.

What are the key properties of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin?

10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin has a molecular weight of 707.82 g/mol, XLogP of 7.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11967237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).