2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine

C40H27N3O — CID 170941749

About 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine (PubChem CID 170941749) has the molecular formula C40H27N3O and a molecular weight of 590.83 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine
• PubChem CID: 170941749
• Molecular Formula: C40H27N3O
• Molecular Weight: 590.83 g/mol
• Exact Mass: 590.37
• IUPAC Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine
• SMILES: [2H]C1=C([2H])C(c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)=C([2H])C([2H])C=C1c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C40H27N3O/c1-3-11-27(12-4-1)29-21-23-30(24-22-29)28-15-9-16-32(26-25-28)39-41-38(31-13-5-2-6-14-31)42-40(43-39)34-18-10-20-36-37(34)33-17-7-8-19-35(33)44-36/h1-8,10-26H,9H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: MEANNSAPVSVHHN-DLNWPXAJSA-N
• XLogP: 10.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.83
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine (CID 170941749) is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine is [2H]C1=C([2H])C(c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)=C([2H])C([2H])C=C1c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine?

The InChIKey is MEANNSAPVSVHHN-DLNWPXAJSA-N. The full InChI is InChI=1S/C40H27N3O/c1-3-11-27(12-4-1)29-21-23-30(24-22-29)28-15-9-16-32(26-25-28)39-41-38(31-13-5-2-6-14-31)42-40(43-39)34-18-10-20-36-37(34)33-17-7-8-19-35(33)44-36/h1-8,10-26H,9H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine?

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine has a molecular weight of 590.83 g/mol, XLogP of 10.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,6,7-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]cyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine is sourced from PubChem (CID 170941749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).