5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin

C42H36N8+2 — CID 135926486

About 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin

5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin (PubChem CID 135926486) has the molecular formula C42H36N8+2 and a molecular weight of 652.81 g/mol. Its IUPAC name is 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin
• PubChem CID: 135926486
• Molecular Formula: C42H36N8+2
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.31
• IUPAC Name: 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin
• SMILES: Cn1cc[n+](C)c1-c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3n(C)cc[n+]3C)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C42H35N8/c1-47-23-24-48(2)41(47)39-33-19-15-29(43-33)37(27-11-7-5-8-12-27)31-17-21-35(45-31)40(42-49(3)25-26-50(42)4)36-22-18-32(46-36)38(28-13-9-6-10-14-28)30-16-20-34(39)44-30/h5-26H,1-4H3,(H,43,44,45,46)/q+1/p+1/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+
• InChIKey: CVYLSCPBTDMYOX-JRUCMOTOSA-O
• XLogP: 7.65
• TPSA: 74.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-diphenyl-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin (CID 135926486) is 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin.

What is the SMILES notation for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin?

The canonical SMILES for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin is Cn1cc[n+](C)c1-c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3n(C)cc[n+]3C)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin?

The InChIKey is CVYLSCPBTDMYOX-JRUCMOTOSA-O. The full InChI is InChI=1S/C42H35N8/c1-47-23-24-48(2)41(47)39-33-19-15-29(43-33)37(27-11-7-5-8-12-27)31-17-21-35(45-31)40(42-49(3)25-26-50(42)4)36-22-18-32(46-36)38(28-13-9-6-10-14-28)30-16-20-34(39)44-30/h5-26H,1-4H3,(H,43,44,45,46)/q+1/p+1/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+.

What are the key properties of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin?

5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin has a molecular weight of 652.81 g/mol, XLogP of 7.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135926486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).