5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine

C42H24N4O3S2 — CID 164813473

About 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (PubChem CID 164813473) has the molecular formula C42H24N4O3S2 and a molecular weight of 696.81 g/mol. Its IUPAC name is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• PubChem CID: 164813473
• Molecular Formula: C42H24N4O3S2
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.13
• IUPAC Name: 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• SMILES: c1csc(N(c2ccc3c(c2)oc2ccccc23)c2cc3oc4cc(N(c5ccc6c(c5)oc5ccccc56)c5cccs5)ncc4c3cn2)c1
• InChI: InChI=1S/C42H24N4O3S2/c1-3-9-33-27(7-1)29-15-13-25(19-35(29)47-33)45(41-11-5-17-50-41)39-21-37-31(23-43-39)32-24-44-40(22-38(32)49-37)46(42-12-6-18-51-42)26-14-16-30-28-8-2-4-10-34(28)48-36(30)20-26/h1-24H
• InChIKey: ZPPWBQFZPAQICK-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 71.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?

The IUPAC name of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (CID 164813473) is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.

What is the SMILES notation for 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?

The canonical SMILES for 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is c1csc(N(c2ccc3c(c2)oc2ccccc23)c2cc3oc4cc(N(c5ccc6c(c5)oc5ccccc56)c5cccs5)ncc4c3cn2)c1.

What is the InChIKey of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?

The InChIKey is ZPPWBQFZPAQICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O3S2/c1-3-9-33-27(7-1)29-15-13-25(19-35(29)47-33)45(41-11-5-17-50-41)39-21-37-31(23-43-39)32-24-44-40(22-38(32)49-37)46(42-12-6-18-51-42)26-14-16-30-28-8-2-4-10-34(28)48-36(30)20-26/h1-24H.

What are the key properties of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine has a molecular weight of 696.81 g/mol, XLogP of 13.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is sourced from PubChem (CID 164813473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).