1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium

C30H28N4+2 — CID 176537324

About 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium

1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium (PubChem CID 176537324) has the molecular formula C30H28N4+2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium.

Molecular Properties

• Compound Name: 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium
• PubChem CID: 176537324
• Molecular Formula: C30H28N4+2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.23
• IUPAC Name: 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium
• SMILES: CC1=C(C)[N+](c2cccc(C3(c4ccn[nH]4)c4cc(C)ccc4-c4ccc(C)cc43)c2)=C=[N+]1C
• InChI: InChI=1S/C30H28N4/c1-19-9-11-25-26-12-10-20(2)16-28(26)30(27(25)15-19,29-13-14-31-32-29)23-7-6-8-24(17-23)34-18-33(5)21(3)22(34)4/h6-17H,1-5H3,(H,31,32)/q+2
• InChIKey: VKVVDIJHBJHCOG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 34.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium?

The IUPAC name of 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium (CID 176537324) is 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium.

What is the SMILES notation for 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium?

The canonical SMILES for 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium is CC1=C(C)[N+](c2cccc(C3(c4ccn[nH]4)c4cc(C)ccc4-c4ccc(C)cc43)c2)=C=[N+]1C.

What is the InChIKey of 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium?

The InChIKey is VKVVDIJHBJHCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4/c1-19-9-11-25-26-12-10-20(2)16-28(26)30(27(25)15-19,29-13-14-31-32-29)23-7-6-8-24(17-23)34-18-33(5)21(3)22(34)4/h6-17H,1-5H3,(H,31,32)/q+2.

What are the key properties of 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium?

1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium has a molecular weight of 444.58 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,7-dimethyl-9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-3,4,5-trimethylimidazole-1,3-diium is sourced from PubChem (CID 176537324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).