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

C45H27N5O3 — CID 164813141

About 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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 164813141) has the molecular formula C45H27N5O3 and a molecular weight of 685.74 g/mol. Its IUPAC name is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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: 164813141
• Molecular Formula: C45H27N5O3
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.21
• IUPAC Name: 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3oc4nc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cnc4c3cn2)cc1
• InChI: InChI=1S/C45H27N5O3/c1-3-11-28(12-4-1)49(30-19-21-34-32-15-7-9-17-37(32)51-39(34)23-30)42-25-41-36(26-46-42)44-45(53-41)48-43(27-47-44)50(29-13-5-2-6-14-29)31-20-22-35-33-16-8-10-18-38(33)52-40(35)24-31/h1-27H
• InChIKey: YUPUEHZPGAXPTH-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 84.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (CID 164813141) is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3oc4nc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cnc4c3cn2)cc1.

What is the InChIKey of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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 YUPUEHZPGAXPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O3/c1-3-11-28(12-4-1)49(30-19-21-34-32-15-7-9-17-37(32)51-39(34)23-30)42-25-41-36(26-46-42)44-45(53-41)48-43(27-47-44)50(29-13-5-2-6-14-29)31-20-22-35-33-16-8-10-18-38(33)52-40(35)24-31/h1-27H.

What are the key properties of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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 685.74 g/mol, XLogP of 12.51, 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(dibenzofuran-3-yl)-5-N,11-N-diphenyl-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 164813141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).