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

C52H33NOS — CID 170535406

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

N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 170535406) has the molecular formula C52H33NOS and a molecular weight of 726.95 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline
• PubChem CID: 170535406
• Molecular Formula: C52H33NOS
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.27
• IUPAC Name: N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4cccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)c([2H])c32)c1[2H]
• InChI: InChI=1S/C52H33NOS/c1-2-13-43-35(9-1)10-8-16-44(43)36-21-27-41(28-22-36)53(40-25-19-34(20-26-40)38-24-30-52-48(33-38)46-15-4-6-18-51(46)55-52)42-12-7-11-37(31-42)39-23-29-50-47(32-39)45-14-3-5-17-49(45)54-50/h1-33H/i3D,5D,14D,17D,23D,29D,32D
• InChIKey: ZEHJNBBAZXBJIA-KXIFSFIUSA-N
• XLogP: 15.58
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline (CID 170535406) is N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline.

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

The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4cccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)c([2H])c32)c1[2H].

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

The InChIKey is ZEHJNBBAZXBJIA-KXIFSFIUSA-N. The full InChI is InChI=1S/C52H33NOS/c1-2-13-43-35(9-1)10-8-16-44(43)36-21-27-41(28-22-36)53(40-25-19-34(20-26-40)38-24-30-52-48(33-38)46-15-4-6-18-51(46)55-52)42-12-7-11-37(31-42)39-23-29-50-47(32-39)45-14-3-5-17-49(45)54-50/h1-33H/i3D,5D,14D,17D,23D,29D,32D.

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

N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 726.95 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 170535406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).