5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine

C42H24N4O3S2 — CID 164813456

About 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine (PubChem CID 164813456) 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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
• PubChem CID: 164813456
• 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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
• SMILES: c1csc(N(c2ccc3c(c2)oc2ccccc23)c2cnc3c(c2)oc2nc(N(c4ccc5c(c4)oc4ccccc45)c4cccs4)ccc23)c1
• InChI: InChI=1S/C42H24N4O3S2/c1-3-9-33-28(7-1)30-15-13-25(21-35(30)47-33)45(39-11-5-19-50-39)27-23-37-41(43-24-27)32-17-18-38(44-42(32)49-37)46(40-12-6-20-51-40)26-14-16-31-29-8-2-4-10-34(29)48-36(31)22-26/h1-24H
• InChIKey: YDLIZUCAMSPHDK-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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine (CID 164813456) is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine is c1csc(N(c2ccc3c(c2)oc2ccccc23)c2cnc3c(c2)oc2nc(N(c4ccc5c(c4)oc4ccccc45)c4cccs4)ccc23)c1.

What is the InChIKey of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?

The InChIKey is YDLIZUCAMSPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O3S2/c1-3-9-33-28(7-1)30-15-13-25(21-35(30)47-33)45(39-11-5-19-50-39)27-23-37-41(43-24-27)32-17-18-38(44-42(32)49-37)46(40-12-6-20-51-40)26-14-16-31-29-8-2-4-10-34(29)48-36(31)22-26/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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine is sourced from PubChem (CID 164813456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).