8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine

C₅₀H₃₄N₂O₂ — CID 171755260

About 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine

8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine (PubChem CID 171755260) has the molecular formula C₅₀H₃₄N₂O₂ and a molecular weight of 694.83 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine.

Molecular Properties

• Compound Name: 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
• PubChem CID: 171755260
• Molecular Formula: C₅₀H₃₄N₂O₂
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.26
• IUPAC Name: 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5cc(-c6nc7ccccc7o6)ccc5oc4c4ccccc34)cc21
• InChI: InChI=1S/C50H34N2O2/c1-50(2)42-17-9-8-14-36(42)37-26-25-35(29-43(37)50)52(34-23-20-32(21-24-34)31-12-4-3-5-13-31)45-30-41-40-28-33(49-51-44-18-10-11-19-47(44)54-49)22-27-46(40)53-48(41)39-16-7-6-15-38(39)45/h3-30H,1-2H3
• InChIKey: VDXIRQIPJXMWQM-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?

The IUPAC name of 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine (CID 171755260) is 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine.

What is the SMILES notation for 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?

The canonical SMILES for 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5cc(-c6nc7ccccc7o6)ccc5oc4c4ccccc34)cc21.

What is the InChIKey of 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?

The InChIKey is VDXIRQIPJXMWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O2/c1-50(2)42-17-9-8-14-36(42)37-26-25-35(29-43(37)50)52(34-23-20-32(21-24-34)31-12-4-3-5-13-31)45-30-41-40-28-33(49-51-44-18-10-11-19-47(44)54-49)22-27-46(40)53-48(41)39-16-7-6-15-38(39)45/h3-30H,1-2H3.

What are the key properties of 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine?

8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine has a molecular weight of 694.83 g/mol, XLogP of 13.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine is sourced from PubChem (CID 171755260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171755260 — identifiers, structure, computed properties (public domain)

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