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

C53H34N2S — CID 166737907

IUPAC2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C53H34N2S/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)48-34-49(55-52(54-48)38-17-5-2-6-18-38)43-22-8-7-19-40(43)39-31-32-51-47(33-39)53(46-25-13-14-26-50(46)56-51)44-23-11-9-20-41(44)42-21-10-12-24-45(42)53/h1-34H
InChIKeyHNNPLOIWULDZRL-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.64
Rot. Bonds5

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

2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (PubChem CID 166737907) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
PubChem CID166737907
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C53H34N2S/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)48-34-49(55-52(54-48)38-17-5-2-6-18-38)43-22-8-7-19-40(43)39-31-32-51-47(33-39)53(46-25-13-14-26-50(46)56-51)44-23-11-9-20-41(44)42-21-10-12-24-45(42)53/h1-34H
InChIKeyHNNPLOIWULDZRL-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

2,4-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
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 149347956
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (CID 166737907) is 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccccc4-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The InChIKey is HNNPLOIWULDZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)48-34-49(55-52(54-48)38-17-5-2-6-18-38)43-22-8-7-19-40(43)39-31-32-51-47(33-39)53(46-25-13-14-26-50(46)56-51)44-23-11-9-20-41(44)42-21-10-12-24-45(42)53/h1-34H.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-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 2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is sourced from PubChem (CID 166737907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).