5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine

C54H32N4O2S — CID 164813314

About 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine (PubChem CID 164813314) has the molecular formula C54H32N4O2S and a molecular weight of 800.94 g/mol. Its IUPAC name is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
• PubChem CID: 164813314
• Molecular Formula: C54H32N4O2S
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.22
• IUPAC Name: 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
• SMILES: c1ccc2cc(N(c3ccc4c(c3)oc3ccccc34)c3cc4sc5nc(N(c6ccc7ccccc7c6)c6ccc7c(c6)oc6ccccc67)ccc5c4cn3)ccc2c1
• InChI: InChI=1S/C54H32N4O2S/c1-3-11-35-27-37(19-17-33(35)9-1)57(39-21-23-43-41-13-5-7-15-47(41)59-49(43)29-39)52-26-25-45-46-32-55-53(31-51(46)61-54(45)56-52)58(38-20-18-34-10-2-4-12-36(34)28-38)40-22-24-44-42-14-6-8-16-48(42)60-50(44)30-40/h1-32H
• InChIKey: PQSDBSUOYLELFV-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 58.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine?

The IUPAC name of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine (CID 164813314) is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine.

What is the SMILES notation for 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine?

The canonical SMILES for 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine is c1ccc2cc(N(c3ccc4c(c3)oc3ccccc34)c3cc4sc5nc(N(c6ccc7ccccc7c6)c6ccc7c(c6)oc6ccccc67)ccc5c4cn3)ccc2c1.

What is the InChIKey of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine?

The InChIKey is PQSDBSUOYLELFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O2S/c1-3-11-35-27-37(19-17-33(35)9-1)57(39-21-23-43-41-13-5-7-15-47(41)59-49(43)29-39)52-26-25-45-46-32-55-53(31-51(46)61-54(45)56-52)58(38-20-18-34-10-2-4-12-36(34)28-38)40-22-24-44-42-14-6-8-16-48(42)60-50(44)30-40/h1-32H.

What are the key properties of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine?

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine has a molecular weight of 800.94 g/mol, XLogP of 15.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine is sourced from PubChem (CID 164813314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).