[8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane

C50H33N2OP — CID 166509862

About [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane

[8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane (PubChem CID 166509862) has the molecular formula C50H33N2OP and a molecular weight of 708.80 g/mol. Its IUPAC name is [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane.

Molecular Properties

• Compound Name: [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane
• PubChem CID: 166509862
• Molecular Formula: C50H33N2OP
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.23
• IUPAC Name: [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane
• SMILES: Pc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccc8ccccc78)cc6)nc(-c6ccccc6)n5)cc4)cc3)cc12
• InChI: InChI=1S/C50H33N2OP/c54-41-26-27-44-45-29-40(25-28-48(45)53-49(44)30-41)34-15-13-32(14-16-34)33-17-21-37(22-18-33)46-31-47(52-50(51-46)39-8-2-1-3-9-39)38-23-19-36(20-24-38)43-12-6-10-35-7-4-5-11-42(35)43/h1-31H,54H2
• InChIKey: VSXRXPKXFDQJIW-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.80
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane?

The IUPAC name of [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane (CID 166509862) is [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane.

What is the SMILES notation for [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane?

The canonical SMILES for [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane is Pc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccc8ccccc78)cc6)nc(-c6ccccc6)n5)cc4)cc3)cc12.

What is the InChIKey of [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane?

The InChIKey is VSXRXPKXFDQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N2OP/c54-41-26-27-44-45-29-40(25-28-48(45)53-49(44)30-41)34-15-13-32(14-16-34)33-17-21-37(22-18-33)46-31-47(52-50(51-46)39-8-2-1-3-9-39)38-23-19-36(20-24-38)43-12-6-10-35-7-4-5-11-42(35)43/h1-31H,54H2.

What are the key properties of [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane?

[8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane has a molecular weight of 708.80 g/mol, XLogP of 13.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]dibenzofuran-3-yl]phosphane is sourced from PubChem (CID 166509862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).