3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium

C44H27N2O2S+ — CID 146541797

About 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium

3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium (PubChem CID 146541797) has the molecular formula C44H27N2O2S+ and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium.

Molecular Properties

• Compound Name: 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium
• PubChem CID: 146541797
• Molecular Formula: C44H27N2O2S+
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.18
• IUPAC Name: 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium
• SMILES: c1ccc(C2=[N+](c3ccc4c(c3)oc3cc(-c5cccc6c5oc5ccccc56)ccc34)C(c3ccc4sc5ccccc5c4c3)N2)cc1
• InChI: InChI=1S/C44H26N2O2S/c1-2-9-26(10-3-1)43-45-44(28-18-22-41-36(23-28)34-12-5-7-16-40(34)49-41)46(43)29-19-21-33-32-20-17-27(24-38(32)47-39(33)25-29)30-13-8-14-35-31-11-4-6-15-37(31)48-42(30)35/h1-25,44H/p+1
• InChIKey: UWCSMNZLTUYHOZ-UHFFFAOYSA-O
• XLogP: 11.91
• TPSA: 41.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?

The IUPAC name of 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium (CID 146541797) is 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium.

What is the SMILES notation for 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?

The canonical SMILES for 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium is c1ccc(C2=[N+](c3ccc4c(c3)oc3cc(-c5cccc6c5oc5ccccc56)ccc34)C(c3ccc4sc5ccccc5c4c3)N2)cc1.

What is the InChIKey of 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?

The InChIKey is UWCSMNZLTUYHOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H26N2O2S/c1-2-9-26(10-3-1)43-45-44(28-18-22-41-36(23-28)34-12-5-7-16-40(34)49-41)46(43)29-19-21-33-32-20-17-27(24-38(32)47-39(33)25-29)30-13-8-14-35-31-11-4-6-15-37(31)48-42(30)35/h1-25,44H/p+1.

What are the key properties of 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium?

3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium has a molecular weight of 647.78 g/mol, XLogP of 11.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium is sourced from PubChem (CID 146541797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).