3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline

C₅₃H₃₄N₂OS — CID 171456379

About 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline

3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline (PubChem CID 171456379) has the molecular formula C₅₃H₃₄N₂OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
• PubChem CID: 171456379
• Molecular Formula: C₅₃H₃₄N₂OS
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.24
• IUPAC Name: 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
• SMILES: c1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc4)c4c(cc3o2)sc2ccccc24)cc1
• InChI: InChI=1S/C53H34N2OS/c1-4-15-36(16-5-1)44-31-30-43(33-46(44)40-25-24-35-14-10-11-19-39(35)32-40)55(41-20-8-3-9-21-41)42-28-26-37(27-29-42)50-51-45-22-12-13-23-48(45)57-49(51)34-47-52(50)54-53(56-47)38-17-6-2-7-18-38/h1-34H
• InChIKey: DZXSFCBLFZQUJM-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 29.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline?

The IUPAC name of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline (CID 171456379) is 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline.

What is the SMILES notation for 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline?

The canonical SMILES for 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline is c1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc4)c4c(cc3o2)sc2ccccc24)cc1.

What is the InChIKey of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline?

The InChIKey is DZXSFCBLFZQUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-4-15-36(16-5-1)44-31-30-43(33-46(44)40-25-24-35-14-10-11-19-39(35)32-40)55(41-20-8-3-9-21-41)42-28-26-37(27-29-42)50-51-45-22-12-13-23-48(45)57-49(51)34-47-52(50)54-53(56-47)38-17-6-2-7-18-38/h1-34H.

What are the key properties of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline?

3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline has a molecular weight of 746.94 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline is sourced from PubChem (CID 171456379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171456379 — identifiers, structure, computed properties (public domain)

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