2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine

C58H44N2 — CID 158061276

About 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine

2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 158061276) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
• PubChem CID: 158061276
• Molecular Formula: C58H44N2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.35
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6ccc(-c7ccc8c(c7)C7(CCCCC7)c7ccccc7-8)cc6)c5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C58H44N2/c1-4-13-40(14-5-1)41-25-29-45(30-26-41)55-39-56(60-57(59-55)47-15-6-2-7-16-47)46-31-27-43(28-32-46)49-18-12-17-48(37-49)42-21-23-44(24-22-42)50-33-34-52-51-19-8-9-20-53(51)58(54(52)38-50)35-10-3-11-36-58/h1-2,4-9,12-34,37-39H,3,10-11,35-36H2
• InChIKey: XFIFFXUYSBVMMX-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine (CID 158061276) is 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6ccc(-c7ccc8c(c7)C7(CCCCC7)c7ccccc7-8)cc6)c5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine?

The InChIKey is XFIFFXUYSBVMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-4-13-40(14-5-1)41-25-29-45(30-26-41)55-39-56(60-57(59-55)47-15-6-2-7-16-47)46-31-27-43(28-32-46)49-18-12-17-48(37-49)42-21-23-44(24-22-42)50-33-34-52-51-19-8-9-20-53(51)58(54(52)38-50)35-10-3-11-36-58/h1-2,4-9,12-34,37-39H,3,10-11,35-36H2.

What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine?

2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 769.00 g/mol, XLogP of 15.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 158061276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).