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

C61H35N5O3 — CID 164813052

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

5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (PubChem CID 164813052) has the molecular formula C61H35N5O3 and a molecular weight of 885.98 g/mol. Its IUPAC name is 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[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(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• PubChem CID: 164813052
• Molecular Formula: C61H35N5O3
• Molecular Weight: 885.98 g/mol
• Exact Mass: 885.27
• IUPAC Name: 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• SMILES: c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cc5oc6nc(N(c7ccc8cc9ccccc9cc8c7)c7ccc8c(c7)oc7ccccc78)cnc6c5cn4)ccc3cc2c1
• InChI: InChI=1S/C61H35N5O3/c1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-50-48-13-5-7-15-53(48)67-55(50)31-46)58-33-57-52(34-62-58)60-61(69-57)64-59(35-63-60)66(47-22-24-51-49-14-6-8-16-54(49)68-56(51)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45/h1-35H
• InChIKey: GRKIWXVPZWVKIN-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 84.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.98
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[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(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (CID 164813052) is 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[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(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[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(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is c1ccc2cc3cc(N(c4ccc5c(c4)oc4ccccc45)c4cc5oc6nc(N(c7ccc8cc9ccccc9cc8c7)c7ccc8c(c7)oc7ccccc78)cnc6c5cn4)ccc3cc2c1.

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

The InChIKey is GRKIWXVPZWVKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N5O3/c1-3-11-38-27-42-29-44(19-17-40(42)25-36(38)9-1)65(46-21-23-50-48-13-5-7-15-53(48)67-55(50)31-46)58-33-57-52(34-62-58)60-61(69-57)64-59(35-63-60)66(47-22-24-51-49-14-6-8-16-54(49)68-56(51)32-47)45-20-18-41-26-37-10-2-4-12-39(37)28-43(41)30-45/h1-35H.

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

5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine has a molecular weight of 885.98 g/mol, XLogP of 17.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is sourced from PubChem (CID 164813052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).