5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine

C44H34N4 — CID 174368300

About 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine

5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine (PubChem CID 174368300) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine
• PubChem CID: 174368300
• Molecular Formula: C44H34N4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.28
• IUPAC Name: 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine
• SMILES: c1cc(-c2cncnc2)cc(-c2cc(-c3ccc(-c4cccc5c4-c4ccccc4C54CCCCC4)cc3)cc(-c3cncnc3)c2)c1
• InChI: InChI=1S/C44H34N4/c1-4-18-44(19-5-1)41-12-3-2-10-40(41)43-39(11-7-13-42(43)44)31-16-14-30(15-17-31)34-21-35(23-36(22-34)38-26-47-29-48-27-38)32-8-6-9-33(20-32)37-24-45-28-46-25-37/h2-3,6-17,20-29H,1,4-5,18-19H2
• InChIKey: XOLKBYNUWYZNFO-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine?

The IUPAC name of 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine (CID 174368300) is 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine.

What is the SMILES notation for 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine?

The canonical SMILES for 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine is c1cc(-c2cncnc2)cc(-c2cc(-c3ccc(-c4cccc5c4-c4ccccc4C54CCCCC4)cc3)cc(-c3cncnc3)c2)c1.

What is the InChIKey of 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine?

The InChIKey is XOLKBYNUWYZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-4-18-44(19-5-1)41-12-3-2-10-40(41)43-39(11-7-13-42(43)44)31-16-14-30(15-17-31)34-21-35(23-36(22-34)38-26-47-29-48-27-38)32-8-6-9-33(20-32)37-24-45-28-46-25-37/h2-3,6-17,20-29H,1,4-5,18-19H2.

What are the key properties of 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine?

5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine has a molecular weight of 618.78 g/mol, XLogP of 10.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-pyrimidin-5-ylphenyl)-5-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 174368300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).