N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine

C43H26N2OS2 — CID 171455608

About N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine

N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine (PubChem CID 171455608) has the molecular formula C43H26N2OS2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
• PubChem CID: 171455608
• Molecular Formula: C43H26N2OS2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.15
• IUPAC Name: N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc4sc5ccccc5c4c3)c3cccc4sc5cc6oc(-c7ccccc7)nc6cc5c34)c2)cc1
• InChI: InChI=1S/C43H26N2OS2/c1-3-11-27(12-4-1)29-15-9-16-30(23-29)45(31-21-22-39-33(24-31)32-17-7-8-19-38(32)47-39)36-18-10-20-40-42(36)34-25-35-37(26-41(34)48-40)46-43(44-35)28-13-5-2-6-14-28/h1-26H
• InChIKey: FPCFFWIYXKGLDZ-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 29.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?

The IUPAC name of N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine (CID 171455608) is N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine is c1ccc(-c2cccc(N(c3ccc4sc5ccccc5c4c3)c3cccc4sc5cc6oc(-c7ccccc7)nc6cc5c34)c2)cc1.

What is the InChIKey of N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?

The InChIKey is FPCFFWIYXKGLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS2/c1-3-11-27(12-4-1)29-15-9-16-30(23-29)45(31-21-22-39-33(24-31)32-17-7-8-19-38(32)47-39)36-18-10-20-40-42(36)34-25-35-37(26-41(34)48-40)46-43(44-35)28-13-5-2-6-14-28/h1-26H.

What are the key properties of N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?

N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine has a molecular weight of 650.83 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine is sourced from PubChem (CID 171455608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).