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

C50H32FN5O2 — CID 164805695

About 6-N-[4-(1H-benzimidazol-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-(1H-benzimidazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine (PubChem CID 164805695) has the molecular formula C50H32FN5O2 and a molecular weight of 753.84 g/mol. Its IUPAC name is 6-N-[4-(1H-benzimidazol-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-(1H-benzimidazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
• PubChem CID: 164805695
• Molecular Formula: C50H32FN5O2
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.25
• IUPAC Name: 6-N-[4-(1H-benzimidazol-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(-c3nc4ccccc4[nH]3)cc2)c2oc3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3c2c1
• InChI: InChI=1S/C50H32FN5O2/c51-34-30-39-47-43(55(35-12-3-1-4-13-35)37-28-24-33(25-29-37)50-54-42-18-9-10-20-45(42)58-50)19-11-21-46(47)57-48(39)44(31-34)56(36-14-5-2-6-15-36)38-26-22-32(23-27-38)49-52-40-16-7-8-17-41(40)53-49/h1-31H,(H,52,53)
• InChIKey: SYRNOWYEYMJEGD-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 74.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(1H-benzimidazol-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-(1H-benzimidazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine (CID 164805695) is 6-N-[4-(1H-benzimidazol-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-(1H-benzimidazol-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-(1H-benzimidazol-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(-c3nc4ccccc4[nH]3)cc2)c2oc3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3c2c1.

What is the InChIKey of 6-N-[4-(1H-benzimidazol-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 SYRNOWYEYMJEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32FN5O2/c51-34-30-39-47-43(55(35-12-3-1-4-13-35)37-28-24-33(25-29-37)50-54-42-18-9-10-20-45(42)58-50)19-11-21-46(47)57-48(39)44(31-34)56(36-14-5-2-6-15-36)38-26-22-32(23-27-38)49-52-40-16-7-8-17-41(40)53-49/h1-31H,(H,52,53).

What are the key properties of 6-N-[4-(1H-benzimidazol-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-(1H-benzimidazol-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 753.84 g/mol, XLogP of 14.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-(1H-benzimidazol-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 164805695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).