2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

C52H33N3 — CID 146632171

About 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (PubChem CID 146632171) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
• PubChem CID: 146632171
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)cc1
• InChI: InChI=1S/C52H33N3/c1-2-11-34(12-3-1)38-13-10-14-40(31-38)51-54-49(37-23-21-35(22-24-37)36-27-29-53-30-28-36)33-50(55-51)39-25-26-48-44(32-39)43-17-6-9-20-47(43)52(48)45-18-7-4-15-41(45)42-16-5-8-19-46(42)52/h1-33H
• InChIKey: XJHGOBOKYJMGBC-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?

The IUPAC name of 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (CID 146632171) is 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.

What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?

The canonical SMILES for 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)cc1.

What is the InChIKey of 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?

The InChIKey is XJHGOBOKYJMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-11-34(12-3-1)38-13-10-14-40(31-38)51-54-49(37-23-21-35(22-24-37)36-27-29-53-30-28-36)33-50(55-51)39-25-26-48-44(32-39)43-17-6-9-20-47(43)52(48)45-18-7-4-15-41(45)42-16-5-8-19-46(42)52/h1-33H.

What are the key properties of 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?

2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine has a molecular weight of 699.86 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is sourced from PubChem (CID 146632171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).