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

C57H43N3 — CID 158284037

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

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 158284037) has the molecular formula C57H43N3 and a molecular weight of 769.99 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine
• PubChem CID: 158284037
• Molecular Formula: C57H43N3
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.35
• IUPAC Name: 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccc7c6-c6ccccc6C76CCCCC6)cc5)cc4)cc3)cc(-c3ccc(-c4cccnc4)cc3)n2)cc1
• InChI: InChI=1S/C57H43N3/c1-3-11-47(12-4-1)56-59-53(37-54(60-56)46-32-26-43(27-33-46)48-13-10-36-58-38-48)45-30-24-42(25-31-45)40-20-18-39(19-21-40)41-22-28-44(29-23-41)49-15-9-17-52-55(49)50-14-5-6-16-51(50)57(52)34-7-2-8-35-57/h1,3-6,9-33,36-38H,2,7-8,34-35H2
• InChIKey: RPOUJENRSATISE-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine (CID 158284037) is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine.

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

The canonical SMILES for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccc7c6-c6ccccc6C76CCCCC6)cc5)cc4)cc3)cc(-c3ccc(-c4cccnc4)cc3)n2)cc1.

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

The InChIKey is RPOUJENRSATISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N3/c1-3-11-47(12-4-1)56-59-53(37-54(60-56)46-32-26-43(27-33-46)48-13-10-36-58-38-48)45-30-24-42(25-31-45)40-20-18-39(19-21-40)41-22-28-44(29-23-41)49-15-9-17-52-55(49)50-14-5-6-16-51(50)57(52)34-7-2-8-35-57/h1,3-6,9-33,36-38H,2,7-8,34-35H2.

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

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 769.99 g/mol, XLogP of 14.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 158284037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).