2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine

C53H34N2S — CID 167178251

IUPAC2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-18-35(19-4-1)48-34-49(55-52(54-48)36-20-5-2-6-21-36)42-27-10-9-23-38(42)37-22-7-8-24-39(37)43-28-17-32-47-51(43)56-50-33-16-15-31-46(50)53(47)44-29-13-11-25-40(44)41-26-12-14-30-45(41)53/h1-34H
InChIKeyLFCHIOZKGLUMKZ-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.64
Rot. Bonds5

About 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine

2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine (PubChem CID 167178251) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
PubChem CID167178251
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-18-35(19-4-1)48-34-49(55-52(54-48)36-20-5-2-6-21-36)42-27-10-9-23-38(42)37-22-7-8-24-39(37)43-28-17-32-47-51(43)56-50-33-16-15-31-46(50)53(47)44-29-13-11-25-40(44)41-26-12-14-30-45(41)53/h1-34H
InChIKeyLFCHIOZKGLUMKZ-UHFFFAOYSA-N
XLogP13.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178385
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
CID 146184561
CID 146184561
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737804
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine (CID 167178251) is 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccccc3-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
The InChIKey is LFCHIOZKGLUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-18-35(19-4-1)48-34-49(55-52(54-48)36-20-5-2-6-21-36)42-27-10-9-23-38(42)37-22-7-8-24-39(37)43-28-17-32-47-51(43)56-50-33-16-15-31-46(50)53(47)44-29-13-11-25-40(44)41-26-12-14-30-45(41)53/h1-34H.
What are the key properties of 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine has a molecular weight of 730.94 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 167178251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).