N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C40H25NO2 — CID 171738760

About N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738760) has the molecular formula C40H25NO2 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171738760
• Molecular Formula: C40H25NO2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c([2H])c(-c3cccc4c3oc3ccccc34)c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C40H25NO2/c1-2-13-28(14-3-1)41(35-20-10-22-37-38(35)34-24-23-26-11-4-5-16-30(26)40(34)43-37)29-15-8-12-27(25-29)31-18-9-19-33-32-17-6-7-21-36(32)42-39(31)33/h1-25H/i1D,2D,3D,8D,12D,13D,14D,15D,25D
• InChIKey: TWAKCHUTWIUTAO-LDTLNFPISA-N
• XLogP: 11.78
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738760) is N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c([2H])c(-c3cccc4c3oc3ccccc34)c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c([2H])c1[2H].

What is the InChIKey of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is TWAKCHUTWIUTAO-LDTLNFPISA-N. The full InChI is InChI=1S/C40H25NO2/c1-2-13-28(14-3-1)41(35-20-10-22-37-38(35)34-24-23-26-11-4-5-16-30(26)40(34)43-37)29-15-8-12-27(25-29)31-18-9-19-33-32-17-6-7-21-36(32)42-39(31)33/h1-25H/i1D,2D,3D,8D,12D,13D,14D,15D,25D.

What are the key properties of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 560.70 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).