2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium

C38H44NO+ — CID 156661791

About 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium

2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium (PubChem CID 156661791) has the molecular formula C38H44NO+ and a molecular weight of 530.78 g/mol. Its IUPAC name is 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
• PubChem CID: 156661791
• Molecular Formula: C38H44NO+
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.34
• IUPAC Name: 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(CC(C)(C)C)CC(C)(C)C)[n+](C)cc1C
• InChI: InChI=1S/C38H44NO/c1-23-15-16-27-29-18-28-26-13-11-12-14-30(26)38(21-36(4,5)6,22-37(7,8)9)31(28)19-33(29)40-35(27)34(23)32-17-24(2)25(3)20-39(32)10/h11-20H,21-22H2,1-10H3/q+1
• InChIKey: FURSYJKFEDBDPR-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
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 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium?

The IUPAC name of 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium (CID 156661791) is 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium.

What is the SMILES notation for 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium?

The canonical SMILES for 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(CC(C)(C)C)CC(C)(C)C)[n+](C)cc1C.

What is the InChIKey of 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium?

The InChIKey is FURSYJKFEDBDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44NO/c1-23-15-16-27-29-18-28-26-13-11-12-14-30(26)38(21-36(4,5)6,22-37(7,8)9)31(28)19-33(29)40-35(27)34(23)32-17-24(2)25(3)20-39(32)10/h11-20H,21-22H2,1-10H3/q+1.

What are the key properties of 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium?

2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium has a molecular weight of 530.78 g/mol, XLogP of 10.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 156661791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).