2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate

C37H30ClNO5 — CID 73449331

About 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate

2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate (PubChem CID 73449331) has the molecular formula C37H30ClNO5 and a molecular weight of 604.10 g/mol. Its IUPAC name is 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate.

Molecular Properties

• Compound Name: 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate
• PubChem CID: 73449331
• Molecular Formula: C37H30ClNO5
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.18
• IUPAC Name: 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate
• SMILES: C[N+]1=C(C=Cc2c3oc(-c4ccccc4)cc(-c4ccccc4)c-3c3ccccc23)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C37H30NO.ClHO4/c1-37(2)31-20-12-13-21-32(31)38(3)34(37)23-22-29-27-18-10-11-19-28(27)35-30(25-14-6-4-7-15-25)24-33(39-36(29)35)26-16-8-5-9-17-26;2-1(3,4)5/h4-24H,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KFFPMBAWBLQXEF-UHFFFAOYSA-M
• XLogP: 4.84
• TPSA: 108.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate?

The IUPAC name of 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate (CID 73449331) is 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate.

What is the SMILES notation for 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate?

The canonical SMILES for 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate is C[N+]1=C(C=Cc2c3oc(-c4ccccc4)cc(-c4ccccc4)c-3c3ccccc23)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate?

The InChIKey is KFFPMBAWBLQXEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H30NO.ClHO4/c1-37(2)31-20-12-13-21-32(31)38(3)34(37)23-22-29-27-18-10-11-19-28(27)35-30(25-14-6-4-7-15-25)24-33(39-36(29)35)26-16-8-5-9-17-26;2-1(3,4)5/h4-24H,1-3H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate?

2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate has a molecular weight of 604.10 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate is sourced from PubChem (CID 73449331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).