9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine

C39H30N6+2 — CID 176537359

About 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine

9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine (PubChem CID 176537359) has the molecular formula C39H30N6+2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine.

Molecular Properties

• Compound Name: 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
• PubChem CID: 176537359
• Molecular Formula: C39H30N6+2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.25
• IUPAC Name: 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
• SMILES: CC1=C(C)[N+](C2(c3cccc(C4(c5ccn[nH]5)c5ccccc5-c5ccncc54)c3)c3ccccc3-c3ccncc32)=C=[N+]1C
• InChI: InChI=1S/C39H30N6/c1-25-26(2)45(24-44(25)3)39(34-14-7-5-12-30(34)32-16-19-41-23-36(32)39)28-10-8-9-27(21-28)38(37-17-20-42-43-37)33-13-6-4-11-29(33)31-15-18-40-22-35(31)38/h4-23H,1-3H3,(H,42,43)/q+2
• InChIKey: ZVRGMTCFRAMDTD-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 60.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	6.93
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-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

The IUPAC name of 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine (CID 176537359) is 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine.

What is the SMILES notation for 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

The canonical SMILES for 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine is CC1=C(C)[N+](C2(c3cccc(C4(c5ccn[nH]5)c5ccccc5-c5ccncc54)c3)c3ccccc3-c3ccncc32)=C=[N+]1C.

What is the InChIKey of 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

The InChIKey is ZVRGMTCFRAMDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6/c1-25-26(2)45(24-44(25)3)39(34-14-7-5-12-30(34)32-16-19-41-23-36(32)39)28-10-8-9-27(21-28)38(37-17-20-42-43-37)33-13-6-4-11-29(33)31-15-18-40-22-35(31)38/h4-23H,1-3H3,(H,42,43)/q+2.

What are the key properties of 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine?

9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine has a molecular weight of 582.71 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine is sourced from PubChem (CID 176537359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).