9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine

C37H26N6+2 — CID 176537336

About 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine

9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine (PubChem CID 176537336) has the molecular formula C37H26N6+2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine.

Molecular Properties

• Compound Name: 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
• PubChem CID: 176537336
• Molecular Formula: C37H26N6+2
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.22
• IUPAC Name: 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
• SMILES: C[N+]1=C=[N+](C2(c3cccc(C4(c5ccn[nH]5)c5ccccc5-c5ccncc54)c3)c3ccccc3-c3ccncc32)C=C1
• InChI: InChI=1S/C37H26N6/c1-42-19-20-43(24-42)37(32-12-5-3-10-28(32)30-14-17-39-23-34(30)37)26-8-6-7-25(21-26)36(35-15-18-40-41-35)31-11-4-2-9-27(31)29-13-16-38-22-33(29)36/h2-23H,1H3,(H,40,41)/q+2
• InChIKey: HXKBALLRXAPNEO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 60.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

The IUPAC name of 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine (CID 176537336) is 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine.

What is the SMILES notation for 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

The canonical SMILES for 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine is C[N+]1=C=[N+](C2(c3cccc(C4(c5ccn[nH]5)c5ccccc5-c5ccncc54)c3)c3ccccc3-c3ccncc32)C=C1.

What is the InChIKey of 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

The InChIKey is HXKBALLRXAPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N6/c1-42-19-20-43(24-42)37(32-12-5-3-10-28(32)30-14-17-39-23-34(30)37)26-8-6-7-25(21-26)36(35-15-18-40-41-35)31-11-4-2-9-27(31)29-13-16-38-22-33(29)36/h2-23H,1H3,(H,40,41)/q+2.

What are the key properties of 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine has a molecular weight of 554.66 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine is sourced from PubChem (CID 176537336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).