3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C44H26O2 — CID 170668006

About 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 170668006) has the molecular formula C44H26O2 and a molecular weight of 612.85 g/mol. Its IUPAC name is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 170668006
• Molecular Formula: C44H26O2
• Molecular Weight: 612.85 g/mol
• Exact Mass: 612.36
• IUPAC Name: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c5c(c([2H])c([2H])c([2H])c35)-c3c([2H])c([2H])c([2H])c([2H])c3O4)c([2H])c(-c3c([2H])c([2H])c4c5c(c([2H])c([2H])c([2H])c35)-c3c([2H])c([2H])c([2H])c([2H])c3O4)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H26O2/c1-2-10-27(11-3-1)28-24-29(31-20-22-41-43-35(31)14-8-16-37(43)33-12-4-6-18-39(33)45-41)26-30(25-28)32-21-23-42-44-36(32)15-9-17-38(44)34-13-5-7-19-40(34)46-42/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: DOYOEPPNVKXRJL-JDLHVYKBSA-N
• XLogP: 12.54
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.85
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 170668006) is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c5c(c([2H])c([2H])c([2H])c35)-c3c([2H])c([2H])c([2H])c([2H])c3O4)c([2H])c(-c3c([2H])c([2H])c4c5c(c([2H])c([2H])c([2H])c35)-c3c([2H])c([2H])c([2H])c([2H])c3O4)c2[2H])c([2H])c1[2H].

What is the InChIKey of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is DOYOEPPNVKXRJL-JDLHVYKBSA-N. The full InChI is InChI=1S/C44H26O2/c1-2-10-27(11-3-1)28-24-29(31-20-22-41-43-35(31)14-8-16-37(43)33-12-4-6-18-39(33)45-41)26-30(25-28)32-21-23-42-44-36(32)15-9-17-38(44)34-13-5-7-19-40(34)46-42/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 612.85 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 170668006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).