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

C59H38N2S — CID 167177866

IUPAC2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)c4)c3)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(60-58(61-55)40-20-5-2-6-21-40)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38H
InChIKeyMYVFWLSILWHHOQ-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.31
Rot. Bonds6

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

2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine (PubChem CID 167177866) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
PubChem CID167177866
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)c4)c3)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(60-58(61-55)40-20-5-2-6-21-40)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38H
InChIKeyMYVFWLSILWHHOQ-UHFFFAOYSA-N
XLogP15.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
CID 146184561
CID 146184561
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-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694359

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine (CID 167177866) is 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)c4)c3)cc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
The InChIKey is MYVFWLSILWHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(60-58(61-55)40-20-5-2-6-21-40)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38H.
What are the key properties of 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine?
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine has a molecular weight of 807.03 g/mol, XLogP of 15.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 167177866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).