5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine

C50H32N2O — CID 170212093

About 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine

5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine (PubChem CID 170212093) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine.

Molecular Properties

• Compound Name: 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine
• PubChem CID: 170212093
• Molecular Formula: C50H32N2O
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.25
• IUPAC Name: 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine
• SMILES: C=Cc1c(-c2ccc3ccc(-c4ccccc4)cc3c2)nc(-c2ccccc2)nc1-c1cccc2c1oc1c(-c3ccccc3)c3ccccc3cc12
• InChI: InChI=1S/C50H32N2O/c1-2-40-46(38-28-26-33-25-27-36(29-39(33)30-38)32-15-6-3-7-16-32)51-50(35-19-10-5-11-20-35)52-47(40)43-24-14-23-42-44-31-37-21-12-13-22-41(37)45(49(44)53-48(42)43)34-17-8-4-9-18-34/h2-31H,1H2
• InChIKey: PMROIHRSDBKKNM-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine?

The IUPAC name of 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine (CID 170212093) is 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine.

What is the SMILES notation for 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine?

The canonical SMILES for 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine is C=Cc1c(-c2ccc3ccc(-c4ccccc4)cc3c2)nc(-c2ccccc2)nc1-c1cccc2c1oc1c(-c3ccccc3)c3ccccc3cc12.

What is the InChIKey of 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine?

The InChIKey is PMROIHRSDBKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-2-40-46(38-28-26-33-25-27-36(29-39(33)30-38)32-15-6-3-7-16-32)51-50(35-19-10-5-11-20-35)52-47(40)43-24-14-23-42-44-31-37-21-12-13-22-41(37)45(49(44)53-48(42)43)34-17-8-4-9-18-34/h2-31H,1H2.

What are the key properties of 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine?

5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine has a molecular weight of 676.82 g/mol, XLogP of 13.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(6-phenylnaphtho[2,3-b][1]benzofuran-4-yl)pyrimidine is sourced from PubChem (CID 170212093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).