2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine

C57H36N2S — CID 166737946

IUPAC2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c3)cc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C57H36N2S/c1-3-16-37(17-4-1)42-31-32-47(44-23-8-7-22-43(42)44)53-36-52(58-56(59-53)38-18-5-2-6-19-38)41-21-15-20-39(34-41)40-30-33-55-51(35-40)57(50-28-13-14-29-54(50)60-55)48-26-11-9-24-45(48)46-25-10-12-27-49(46)57/h1-36H
InChIKeyNAMIOEMGRAZAJV-UHFFFAOYSA-N
MW781.00 g/mol
LogP14.79
Rot. Bonds5

About 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine

2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (PubChem CID 166737946) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
PubChem CID166737946
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC Name2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c3)cc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C57H36N2S/c1-3-16-37(17-4-1)42-31-32-47(44-23-8-7-22-43(42)44)53-36-52(58-56(59-53)38-18-5-2-6-19-38)41-21-15-20-39(34-41)40-30-33-55-51(35-40)57(50-28-13-14-29-54(50)60-55)48-26-11-9-24-45(48)46-25-10-12-27-49(46)57/h1-36H
InChIKeyNAMIOEMGRAZAJV-UHFFFAOYSA-N
XLogP14.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 146326783
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 146495349
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (CID 166737946) is 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.
What is the SMILES notation for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The canonical SMILES for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c3)cc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The InChIKey is NAMIOEMGRAZAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-3-16-37(17-4-1)42-31-32-47(44-23-8-7-22-43(42)44)53-36-52(58-56(59-53)38-18-5-2-6-19-38)41-21-15-20-39(34-41)40-30-33-55-51(35-40)57(50-28-13-14-29-54(50)60-55)48-26-11-9-24-45(48)46-25-10-12-27-49(46)57/h1-36H.
What are the key properties of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine has a molecular weight of 781.00 g/mol, XLogP of 14.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is sourced from PubChem (CID 166737946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).