15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene

C49H30N4O2 — CID 176747809

About 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene

15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene (PubChem CID 176747809) has the molecular formula C49H30N4O2 and a molecular weight of 711.84 g/mol. Its IUPAC name is 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene
• PubChem CID: 176747809
• Molecular Formula: C49H30N4O2
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.27
• IUPAC Name: 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4cccc5c4C4(CCC5c5ccccc54)c4c3ccc3c4oc4ccccc43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C49H30N4O2/c1-2-12-28(13-3-1)46-50-47(36-19-10-18-34-31-15-5-8-22-40(31)54-44(34)36)52-48(51-46)53-38-21-11-17-33-29-26-27-49(42(33)38,37-20-7-4-14-30(29)37)43-39(53)25-24-35-32-16-6-9-23-41(32)55-45(35)43/h1-25,29H,26-27H2/i1D,2D,3D,12D,13D
• InChIKey: QWIFGGUAYYSVPA-AYAICNHJSA-N
• XLogP: 12.36
• TPSA: 68.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene?

The IUPAC name of 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene (CID 176747809) is 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene.

What is the SMILES notation for 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene?

The canonical SMILES for 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4cccc5c4C4(CCC5c5ccccc54)c4c3ccc3c4oc4ccccc43)n2)c([2H])c1[2H].

What is the InChIKey of 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene?

The InChIKey is QWIFGGUAYYSVPA-AYAICNHJSA-N. The full InChI is InChI=1S/C49H30N4O2/c1-2-12-28(13-3-1)46-50-47(36-19-10-18-34-31-15-5-8-22-40(31)54-44(34)36)52-48(51-46)53-38-21-11-17-33-29-26-27-49(42(33)38,37-20-7-4-14-30(29)37)43-39(53)25-24-35-32-16-6-9-23-41(32)55-45(35)43/h1-25,29H,26-27H2/i1D,2D,3D,12D,13D.

What are the key properties of 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene?

15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene has a molecular weight of 711.84 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-oxa-15-azaoctacyclo[19.6.2.11,16.02,14.03,11.05,10.022,27.020,30]triaconta-2(14),3(11),5,7,9,12,16,18,20(30),22,24,26-dodecaene is sourced from PubChem (CID 176747809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).