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

C53H34N2S — CID 167178243

IUPAC4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)c4)n3)c2)cc1
InChIInChI=1S/C53H34N2S/c1-3-16-35(17-4-1)37-20-13-22-39(32-37)49-34-48(36-18-5-2-6-19-36)54-52(55-49)40-23-14-21-38(33-40)41-26-15-30-47-51(41)56-50-31-12-11-29-46(50)53(47)44-27-9-7-24-42(44)43-25-8-10-28-45(43)53/h1-34H
InChIKeyRIEDGWYIWUYGER-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.64
Rot. Bonds5

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

4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine (PubChem CID 167178243) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
PubChem CID167178243
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)c4)n3)c2)cc1
InChIInChI=1S/C53H34N2S/c1-3-16-35(17-4-1)37-20-13-22-39(32-37)49-34-48(36-18-5-2-6-19-36)54-52(55-49)40-23-14-21-38(33-40)41-26-15-30-47-51(41)56-50-31-12-11-29-46(50)53(47)44-27-9-7-24-42(44)43-25-8-10-28-45(43)53/h1-34H
InChIKeyRIEDGWYIWUYGER-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
CID 146184561
CID 146184561
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[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
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-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694359
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
The IUPAC name of 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine (CID 167178243) is 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)c4)n3)c2)cc1.
What is the InChIKey of 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
The InChIKey is RIEDGWYIWUYGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-16-35(17-4-1)37-20-13-22-39(32-37)49-34-48(36-18-5-2-6-19-36)54-52(55-49)40-23-14-21-38(33-40)41-26-15-30-47-51(41)56-50-31-12-11-29-46(50)53(47)44-27-9-7-24-42(44)43-25-8-10-28-45(43)53/h1-34H.
What are the key properties of 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)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 4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 167178243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).