4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine

C50H34N2O — CID 146495521

About 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine

4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine (PubChem CID 146495521) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine
• PubChem CID: 146495521
• Molecular Formula: C50H34N2O
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.27
• IUPAC Name: 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)cc32)c2ccccc21
• InChI: InChI=1S/C50H34N2O/c1-49(2)39-19-9-11-21-41(39)50(42-22-12-10-20-40(42)49)38-18-8-6-16-34(38)35-26-24-32(28-43(35)50)44-30-45(52-48(51-44)31-14-4-3-5-15-31)33-25-27-37-36-17-7-13-23-46(36)53-47(37)29-33/h3-30H,1-2H3
• InChIKey: BPTMAOQTEZDLOQ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine?

The IUPAC name of 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine (CID 146495521) is 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)cc32)c2ccccc21.

What is the InChIKey of 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine?

The InChIKey is BPTMAOQTEZDLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-49(2)39-19-9-11-21-41(39)50(42-22-12-10-20-40(42)49)38-18-8-6-16-34(38)35-26-24-32(28-43(35)50)44-30-45(52-48(51-44)31-14-4-3-5-15-31)33-25-27-37-36-17-7-13-23-46(36)53-47(37)29-33/h3-30H,1-2H3.

What are the key properties of 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine?

4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine has a molecular weight of 678.84 g/mol, XLogP of 12.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine is sourced from PubChem (CID 146495521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).