4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

C63H38N2S — CID 171584688

IUPAC4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C63H38N2S/c1-2-16-40(17-3-1)62-64-57(38-58(65-62)52-24-14-23-51-49-21-8-12-27-56(49)63(61(51)52)54-25-10-6-19-47(54)48-20-7-11-26-55(48)63)46-35-44(42-30-29-39-15-4-5-18-41(39)33-42)34-45(36-46)43-31-32-60-53(37-43)50-22-9-13-28-59(50)66-60/h1-38H
InChIKeyZYQBJKVDXGCRER-UHFFFAOYSA-N
MW855.08 g/mol
LogP16.68
Rot. Bonds5

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (PubChem CID 171584688) has the molecular formula C63H38N2S and a molecular weight of 855.08 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
PubChem CID171584688
Molecular FormulaC63H38N2S
Molecular Weight855.08 g/mol
Exact Mass854.28
IUPAC Name4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C63H38N2S/c1-2-16-40(17-3-1)62-64-57(38-58(65-62)52-24-14-23-51-49-21-8-12-27-56(49)63(61(51)52)54-25-10-6-19-47(54)48-20-7-11-26-55(48)63)46-35-44(42-30-29-39-15-4-5-18-41(39)33-42)34-45(36-46)43-31-32-60-53(37-43)50-22-9-13-28-59(50)66-60/h1-38H
InChIKeyZYQBJKVDXGCRER-UHFFFAOYSA-N
XLogP16.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171585581
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602349
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584076
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171583404
4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171601845
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (CID 171584688) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The InChIKey is ZYQBJKVDXGCRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2S/c1-2-16-40(17-3-1)62-64-57(38-58(65-62)52-24-14-23-51-49-21-8-12-27-56(49)63(61(51)52)54-25-10-6-19-47(54)48-20-7-11-26-55(48)63)46-35-44(42-30-29-39-15-4-5-18-41(39)33-42)34-45(36-46)43-31-32-60-53(37-43)50-22-9-13-28-59(50)66-60/h1-38H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine has a molecular weight of 855.08 g/mol, XLogP of 16.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is sourced from PubChem (CID 171584688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).