6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine

C50H31FN4O2S — CID 169040078

About 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine

6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine (PubChem CID 169040078) has the molecular formula C50H31FN4O2S and a molecular weight of 770.89 g/mol. Its IUPAC name is 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
• PubChem CID: 169040078
• Molecular Formula: C50H31FN4O2S
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.22
• IUPAC Name: 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
• SMILES: Fc1cc(N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2)c2oc3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3c2c1
• InChI: InChI=1S/C50H31FN4O2S/c51-34-30-39-47-42(54(35-12-3-1-4-13-35)37-26-22-32(23-27-37)49-52-40-16-7-9-19-44(40)57-49)18-11-20-45(47)56-48(39)43(31-34)55(36-14-5-2-6-15-36)38-28-24-33(25-29-38)50-53-41-17-8-10-21-46(41)58-50/h1-31H
• InChIKey: RSCWRLVGUNVJPI-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 58.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine?

The IUPAC name of 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine (CID 169040078) is 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine.

What is the SMILES notation for 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine?

The canonical SMILES for 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine is Fc1cc(N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2)c2oc3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3c2c1.

What is the InChIKey of 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine?

The InChIKey is RSCWRLVGUNVJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31FN4O2S/c51-34-30-39-47-42(54(35-12-3-1-4-13-35)37-26-22-32(23-27-37)49-52-40-16-7-9-19-44(40)57-49)18-11-20-45(47)56-48(39)43(31-34)55(36-14-5-2-6-15-36)38-28-24-33(25-29-38)50-53-41-17-8-10-21-46(41)58-50/h1-31H.

What are the key properties of 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine?

6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine has a molecular weight of 770.89 g/mol, XLogP of 14.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine is sourced from PubChem (CID 169040078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).