9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine

C47H28N2O2S — CID 177082079

About 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine

9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine (PubChem CID 177082079) has the molecular formula C47H28N2O2S and a molecular weight of 684.82 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine
• PubChem CID: 177082079
• Molecular Formula: C47H28N2O2S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.19
• IUPAC Name: 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2oc2cccc(-c4nc5ccccc5o4)c23)c1
• InChI: InChI=1S/C47H28N2O2S/c1-2-11-30-26-32(23-22-29(30)10-1)31-12-7-13-33(27-31)49(34-24-25-44-38(28-34)35-14-3-6-21-43(35)52-44)40-18-8-15-36-45-37(16-9-20-42(45)50-46(36)40)47-48-39-17-4-5-19-41(39)51-47/h1-28H
• InChIKey: KAWLFQBCRZVWRD-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 42.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine?

The IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine (CID 177082079) is 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine.

What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine?

The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine is c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2oc2cccc(-c4nc5ccccc5o4)c23)c1.

What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine?

The InChIKey is KAWLFQBCRZVWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O2S/c1-2-11-30-26-32(23-22-29(30)10-1)31-12-7-13-33(27-31)49(34-24-25-44-38(28-34)35-14-3-6-21-43(35)52-44)40-18-8-15-36-45-37(16-9-20-42(45)50-46(36)40)47-48-39-17-4-5-19-41(39)51-47/h1-28H.

What are the key properties of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine?

9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine has a molecular weight of 684.82 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 177082079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).