2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine

C37H31N5 — CID 170514496

About 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine

2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine (PubChem CID 170514496) has the molecular formula C37H31N5 and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine.

Molecular Properties

• Compound Name: 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine
• PubChem CID: 170514496
• Molecular Formula: C37H31N5
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine
• SMILES: C[N+]1(N2C=CN(c3cccc(C4(c5ccccn5)c5ccccc5-c5ccccc54)c3)C2)[CH-]C=[N+](c2ccccc2)[CH-]1
• InChI: InChI=1S/C37H31N5/c1-42(25-24-40(28-42)30-13-3-2-4-14-30)41-23-22-39(27-41)31-15-11-12-29(26-31)37(36-20-9-10-21-38-36)34-18-7-5-16-32(34)33-17-6-8-19-35(33)37/h2-26,28H,27H2,1H3
• InChIKey: WVXQIQCYGXEXAO-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 22.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine?

The IUPAC name of 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine (CID 170514496) is 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine.

What is the SMILES notation for 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine?

The canonical SMILES for 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine is C[N+]1(N2C=CN(c3cccc(C4(c5ccccn5)c5ccccc5-c5ccccc54)c3)C2)[CH-]C=[N+](c2ccccc2)[CH-]1.

What is the InChIKey of 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine?

The InChIKey is WVXQIQCYGXEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5/c1-42(25-24-40(28-42)30-13-3-2-4-14-30)41-23-22-39(27-41)31-15-11-12-29(26-31)37(36-20-9-10-21-38-36)34-18-7-5-16-32(34)33-17-6-8-19-35(33)37/h2-26,28H,27H2,1H3.

What are the key properties of 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine?

2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine has a molecular weight of 545.69 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[3-(3-methyl-1-phenyl-2,4-dihydroimidazole-1,3-diium-2,4-diid-3-yl)-2H-imidazol-1-yl]phenyl]fluoren-9-yl]pyridine is sourced from PubChem (CID 170514496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).