5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin

C40H42N12+4 — CID 135988609

About 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135988609) has the molecular formula C40H42N12+4 and a molecular weight of 690.86 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin
• PubChem CID: 135988609
• Molecular Formula: C40H42N12+4
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.36
• IUPAC Name: 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin
• SMILES: Cn1c[n+](C)cc1-c1c2nc(c(-c3c[n+](C)cn3C)c3ccc([nH]3)c(-c3c[n+](C)cn3C)c3nc(c(-c4c[n+](C)cn4C)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C40H42N12/c1-45-17-33(49(5)21-45)37-25-9-11-27(41-25)38(34-18-46(2)22-50(34)6)29-13-15-31(43-29)40(36-20-48(4)24-52(36)8)32-16-14-30(44-32)39(28-12-10-26(37)42-28)35-19-47(3)23-51(35)7/h9-24,41,44H,1-8H3/q+4/b37-25+,37-26+,38-27+,38-29+,39-28+,39-30+,40-31+,40-32+
• InChIKey: IJMPVPKRVUBJQG-OJBPLZGDSA-N
• XLogP: 3.98
• TPSA: 92.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135988609) is 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin is Cn1c[n+](C)cc1-c1c2nc(c(-c3c[n+](C)cn3C)c3ccc([nH]3)c(-c3c[n+](C)cn3C)c3nc(c(-c4c[n+](C)cn4C)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin?

The InChIKey is IJMPVPKRVUBJQG-OJBPLZGDSA-N. The full InChI is InChI=1S/C40H42N12/c1-45-17-33(49(5)21-45)37-25-9-11-27(41-25)38(34-18-46(2)22-50(34)6)29-13-15-31(43-29)40(36-20-48(4)24-52(36)8)32-16-14-30(44-32)39(28-12-10-26(37)42-28)35-19-47(3)23-51(35)7/h9-24,41,44H,1-8H3/q+4/b37-25+,37-26+,38-27+,38-29+,39-28+,39-30+,40-31+,40-32+.

What are the key properties of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 690.86 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135988609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).