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

C53H33FN2 — CID 146557738

IUPAC2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C53H33FN2/c54-41-27-24-35(25-28-41)52-55-50(39-16-10-14-36(30-39)34-12-2-1-3-13-34)33-51(56-52)40-17-11-15-37(31-40)38-26-29-45-44-20-6-9-23-48(44)53(49(45)32-38)46-21-7-4-18-42(46)43-19-5-8-22-47(43)53/h1-33H
InChIKeyRBJSITGLGWTHDA-UHFFFAOYSA-N
MW716.86 g/mol
LogP13.29
Rot. Bonds5

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

2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine (PubChem CID 146557738) has the molecular formula C53H33FN2 and a molecular weight of 716.86 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
PubChem CID146557738
Molecular FormulaC53H33FN2
Molecular Weight716.86 g/mol
Exact Mass716.26
IUPAC Name2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C53H33FN2/c54-41-27-24-35(25-28-41)52-55-50(39-16-10-14-36(30-39)34-12-2-1-3-13-34)33-51(56-52)40-17-11-15-37(31-40)38-26-29-45-44-20-6-9-23-48(44)53(49(45)32-38)46-21-7-4-18-42(46)43-19-5-8-22-47(43)53/h1-33H
InChIKeyRBJSITGLGWTHDA-UHFFFAOYSA-N
XLogP13.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine (CID 146557738) is 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine is Fc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
The InChIKey is RBJSITGLGWTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33FN2/c54-41-27-24-35(25-28-41)52-55-50(39-16-10-14-36(30-39)34-12-2-1-3-13-34)33-51(56-52)40-17-11-15-37(31-40)38-26-29-45-44-20-6-9-23-48(44)53(49(45)32-38)46-21-7-4-18-42(46)43-19-5-8-22-47(43)53/h1-33H.
What are the key properties of 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine?
2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine has a molecular weight of 716.86 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 146557738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).