3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

C₅₅H₃₄N₂OS₂ — CID 171411605

About 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 171411605) has the molecular formula C₅₅H₃₄N₂OS₂ and a molecular weight of 803.02 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 171411605
• Molecular Formula: C₅₅H₃₄N₂OS₂
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.21
• IUPAC Name: 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)sc7c6c5c4)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)cc1
• InChI: InChI=1S/C55H34N2OS2/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-20-49-52(44)45-17-7-8-19-48(45)58-49)42-28-23-37(24-29-42)39-25-31-50-46(34-39)53-51(59-50)32-30-47-54(53)60-55(56-47)38-13-5-2-6-14-38/h1-34H
• InChIKey: ITMMMCOLTGJJDQ-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 29.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 171411605) is 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)sc7c6c5c4)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)cc1.

What is the InChIKey of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is ITMMMCOLTGJJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2OS2/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-20-49-52(44)45-17-7-8-19-48(45)58-49)42-28-23-37(24-29-42)39-25-31-50-46(34-39)53-51(59-50)32-30-47-54(53)60-55(56-47)38-13-5-2-6-14-38/h1-34H.

What are the key properties of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 803.02 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171411605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171411605 — identifiers, structure, computed properties (public domain)

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