1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate

C35H28ClN3O5 — CID 134911424

About 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate

1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate (PubChem CID 134911424) has the molecular formula C35H28ClN3O5 and a molecular weight of 606.08 g/mol. Its IUPAC name is 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate.

Molecular Properties

• Compound Name: 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate
• PubChem CID: 134911424
• Molecular Formula: C35H28ClN3O5
• Molecular Weight: 606.08 g/mol
• Exact Mass: 605.17
• IUPAC Name: 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate
• SMILES: Cc1cc2c(cc1C)[n+](C)c1nc(-c3ccccc3)c(=C3C=C(c4ccccc4)OC(c4ccccc4)=C3)n21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C35H28N3O.ClHO4/c1-23-19-29-30(20-24(23)2)38-34(33(36-35(38)37(29)3)27-17-11-6-12-18-27)28-21-31(25-13-7-4-8-14-25)39-32(22-28)26-15-9-5-10-16-26;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: UCNPMGKAGGXELB-UHFFFAOYSA-M
• XLogP: 1.82
• TPSA: 122.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.08
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate?

The IUPAC name of 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate (CID 134911424) is 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate.

What is the SMILES notation for 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate?

The canonical SMILES for 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate is Cc1cc2c(cc1C)[n+](C)c1nc(-c3ccccc3)c(=C3C=C(c4ccccc4)OC(c4ccccc4)=C3)n21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate?

The InChIKey is UCNPMGKAGGXELB-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H28N3O.ClHO4/c1-23-19-29-30(20-24(23)2)38-34(33(36-35(38)37(29)3)27-17-11-6-12-18-27)28-21-31(25-13-7-4-8-14-25)39-32(22-28)26-15-9-5-10-16-26;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate?

1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate has a molecular weight of 606.08 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diphenylpyran-4-ylidene)-4,6,7-trimethyl-2-phenylimidazo[1,2-a]benzimidazol-4-ium perchlorate is sourced from PubChem (CID 134911424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).