3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium

C30H24NO2+ — CID 177124559

About 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium

3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium (PubChem CID 177124559) has the molecular formula C30H24NO2+ and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium.

Molecular Properties

• Compound Name: 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium
• PubChem CID: 177124559
• Molecular Formula: C30H24NO2+
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.18
• IUPAC Name: 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium
• SMILES: Cc1ccc2c(c1-c1oc3c4c(ccc3[n+]1C)oc1ccccc14)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C30H24NO2/c1-17-13-14-19-18-9-5-7-11-21(18)30(2,3)27(19)25(17)29-31(4)22-15-16-24-26(28(22)33-29)20-10-6-8-12-23(20)32-24/h5-16H,1-4H3/q+1
• InChIKey: NNTLKQKUAXPAJX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 30.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium?

The IUPAC name of 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium (CID 177124559) is 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium.

What is the SMILES notation for 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium?

The canonical SMILES for 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium is Cc1ccc2c(c1-c1oc3c4c(ccc3[n+]1C)oc1ccccc14)C(C)(C)c1ccccc1-2.

What is the InChIKey of 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium?

The InChIKey is NNTLKQKUAXPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24NO2/c1-17-13-14-19-18-9-5-7-11-21(18)30(2,3)27(19)25(17)29-31(4)22-15-16-24-26(28(22)33-29)20-10-6-8-12-23(20)32-24/h5-16H,1-4H3/q+1.

What are the key properties of 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium?

3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium has a molecular weight of 430.53 g/mol, XLogP of 7.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium is sourced from PubChem (CID 177124559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).