4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

C53H32N2S — CID 142356601

IUPAC4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2S/c1-2-14-35(15-3-1)52-54-47(34-30-28-33(29-31-34)36-20-12-21-40-39-18-7-11-27-49(39)56-51(36)40)32-48(55-52)42-22-13-26-46-50(42)41-19-6-10-25-45(41)53(46)43-23-8-4-16-37(43)38-17-5-9-24-44(38)53/h1-32H
InChIKeyJKPVUIXUPZMZNZ-UHFFFAOYSA-N
MW728.92 g/mol
LogP13.86
Rot. Bonds4

About 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 142356601) has the molecular formula C53H32N2S and a molecular weight of 728.92 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID142356601
Molecular FormulaC53H32N2S
Molecular Weight728.92 g/mol
Exact Mass728.23
IUPAC Name4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2S/c1-2-14-35(15-3-1)52-54-47(34-30-28-33(29-31-34)36-20-12-21-40-39-18-7-11-27-49(39)56-51(36)40)32-48(55-52)42-22-13-26-46-50(42)41-19-6-10-25-45(41)53(46)43-23-8-4-16-37(43)38-17-5-9-24-44(38)53/h1-32H
InChIKeyJKPVUIXUPZMZNZ-UHFFFAOYSA-N
XLogP13.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
CID 129023536
CID 129023536
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
CID 129022961
CID 129022961

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 142356601) is 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is JKPVUIXUPZMZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-2-14-35(15-3-1)52-54-47(34-30-28-33(29-31-34)36-20-12-21-40-39-18-7-11-27-49(39)56-51(36)40)32-48(55-52)42-22-13-26-46-50(42)41-19-6-10-25-45(41)53(46)43-23-8-4-16-37(43)38-17-5-9-24-44(38)53/h1-32H.
What are the key properties of 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 728.92 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 142356601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).