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

C52H40N2 — CID 159087005

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

2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine (PubChem CID 159087005) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
• PubChem CID: 159087005
• Molecular Formula: C52H40N2
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.32
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)-c6ccccc6C76CCCCC6)c5)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C52H40N2/c1-4-14-36(15-5-1)37-24-26-38(27-25-37)49-35-50(54-51(53-49)39-16-6-2-7-17-39)44-21-13-20-42(33-44)40-18-12-19-41(32-40)43-28-29-48-46(34-43)45-22-8-9-23-47(45)52(48)30-10-3-11-31-52/h1-2,4-9,12-29,32-35H,3,10-11,30-31H2
• InChIKey: XQQGSHMVWLHLSJ-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	13.71
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-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine (CID 159087005) is 2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine.

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

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)-c6ccccc6C76CCCCC6)c5)c4)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is XQQGSHMVWLHLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2/c1-4-14-36(15-5-1)37-24-26-38(27-25-37)49-35-50(54-51(53-49)39-16-6-2-7-17-39)44-21-13-20-42(33-44)40-18-12-19-41(32-40)43-28-29-48-46(34-43)45-22-8-9-23-47(45)52(48)30-10-3-11-31-52/h1-2,4-9,12-29,32-35H,3,10-11,30-31H2.

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

2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine has a molecular weight of 692.91 g/mol, XLogP of 13.71, 6 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-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 159087005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).