4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline

C54H35N3O — CID 170211722

About 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline

4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline (PubChem CID 170211722) has the molecular formula C54H35N3O and a molecular weight of 741.89 g/mol. Its IUPAC name is 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline
• PubChem CID: 170211722
• Molecular Formula: C54H35N3O
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.28
• IUPAC Name: 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline
• SMILES: c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4oc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6ccccc6cc5c4c3)n2)cc1
• InChI: InChI=1S/C54H35N3O/c1-4-15-37(16-5-1)49-35-50(41-25-24-36-14-10-11-17-39(36)32-41)56-54(55-49)42-28-31-51-47(34-42)48-33-40-18-12-13-23-46(40)52(53(48)58-51)38-26-29-45(30-27-38)57(43-19-6-2-7-20-43)44-21-8-3-9-22-44/h1-35H
• InChIKey: CSQYMXUEWJPLRT-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline (CID 170211722) is 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4oc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6ccccc6cc5c4c3)n2)cc1.

What is the InChIKey of 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline?

The InChIKey is CSQYMXUEWJPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O/c1-4-15-37(16-5-1)49-35-50(41-25-24-36-14-10-11-17-39(36)32-41)56-54(55-49)42-28-31-51-47(34-42)48-33-40-18-12-13-23-46(40)52(53(48)58-51)38-26-29-45(30-27-38)57(43-19-6-2-7-20-43)44-21-8-3-9-22-44/h1-35H.

What are the key properties of 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline?

4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline has a molecular weight of 741.89 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 170211722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).