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

C53H34N2S — CID 166738191

IUPAC2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-15-35(16-4-1)48-34-49(55-52(54-48)36-17-5-2-6-18-36)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-51-47(33-40)53(46-27-11-12-28-50(46)56-51)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-34H
InChIKeyBSLAUUWWPNQZMA-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.64
Rot. Bonds5

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

2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine (PubChem CID 166738191) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
PubChem CID166738191
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-15-35(16-4-1)48-34-49(55-52(54-48)36-17-5-2-6-18-36)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-51-47(33-40)53(46-27-11-12-28-50(46)56-51)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-34H
InChIKeyBSLAUUWWPNQZMA-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

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-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 146326783
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
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-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine (CID 166738191) is 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
The InChIKey is BSLAUUWWPNQZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-15-35(16-4-1)48-34-49(55-52(54-48)36-17-5-2-6-18-36)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-51-47(33-40)53(46-27-11-12-28-50(46)56-51)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-34H.
What are the key properties of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-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-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 166738191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).