5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin

C42H36F2N8+2 — CID 91057634

About 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin

5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91057634) has the molecular formula C42H36F2N8+2 and a molecular weight of 690.80 g/mol. Its IUPAC name is 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91057634
• Molecular Formula: C42H36F2N8+2
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.30
• IUPAC Name: 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin
• SMILES: Cn1cc[n+](C)c1C1=c2ccc([nH]2)=C(c2ccc(F)cc2)c2ccc([nH]2)C(c2n(C)cc[n+]2C)=c2ccc([nH]2)=C(c2ccc(F)cc2)c2ccc1[nH]2
• InChI: InChI=1S/C42H34F2N8/c1-49-21-22-50(2)41(49)39-33-17-13-29(45-33)37(25-5-9-27(43)10-6-25)31-15-19-35(47-31)40(42-51(3)23-24-52(42)4)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(44)12-8-26/h5-24H,1-4H3,(H2,45,46,47,48)/p+2
• InChIKey: HZIPKHBSGXJBOY-UHFFFAOYSA-P
• XLogP: 2.91
• TPSA: 80.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 91057634) is 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin is Cn1cc[n+](C)c1C1=c2ccc([nH]2)=C(c2ccc(F)cc2)c2ccc([nH]2)C(c2n(C)cc[n+]2C)=c2ccc([nH]2)=C(c2ccc(F)cc2)c2ccc1[nH]2.

What is the InChIKey of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The InChIKey is HZIPKHBSGXJBOY-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H34F2N8/c1-49-21-22-50(2)41(49)39-33-17-13-29(45-33)37(25-5-9-27(43)10-6-25)31-15-19-35(47-31)40(42-51(3)23-24-52(42)4)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(44)12-8-26/h5-24H,1-4H3,(H2,45,46,47,48)/p+2.

What are the key properties of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin?

5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 690.80 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-bis(4-fluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91057634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).