2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline

C52H33NO2 — CID 170541977

About 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline

2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 170541977) has the molecular formula C52H33NO2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
• PubChem CID: 170541977
• Molecular Formula: C52H33NO2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.32
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2oc3c([2H])c([2H])c([2H])c([2H])c3c12
• InChI: InChI=1S/C52H33NO2/c1-2-11-42-35(9-1)10-7-14-43(42)36-21-28-40(29-22-36)53(39-26-19-34(20-27-39)38-25-32-46-45-12-3-5-16-48(45)55-51(46)33-38)41-30-23-37(24-31-41)44-15-8-18-50-52(44)47-13-4-6-17-49(47)54-50/h1-33H/i4D,6D,8D,13D,15D,17D,18D,23D,24D,30D,31D
• InChIKey: RTBRJJIFHBHUDF-GGSGMNORSA-N
• XLogP: 15.11
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline (CID 170541977) is 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2oc3c([2H])c([2H])c([2H])c([2H])c3c12.

What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?

The InChIKey is RTBRJJIFHBHUDF-GGSGMNORSA-N. The full InChI is InChI=1S/C52H33NO2/c1-2-11-42-35(9-1)10-7-14-43(42)36-21-28-40(29-22-36)53(39-26-19-34(20-27-39)38-25-32-46-45-12-3-5-16-48(45)55-51(46)33-38)41-30-23-37(24-31-41)44-15-8-18-50-52(44)47-13-4-6-17-49(47)54-50/h1-33H/i4D,6D,8D,13D,15D,17D,18D,23D,24D,30D,31D.

What are the key properties of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?

2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 714.91 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 170541977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).