4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine

C45H28N2S — CID 153486758

IUPAC4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C45H28N2S/c1-2-15-30(16-3-1)44-46-40(34-21-12-17-29-14-4-5-18-31(29)34)28-41(47-44)35-22-13-26-39-43(35)48-42-27-11-10-25-38(42)45(39)36-23-8-6-19-32(36)33-20-7-9-24-37(33)45/h1-28H
InChIKeyBMTSVWVMWZYWGF-UHFFFAOYSA-N
MW628.80 g/mol
LogP11.46
Rot. Bonds3

About 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine

4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine (PubChem CID 153486758) has the molecular formula C45H28N2S and a molecular weight of 628.80 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
PubChem CID153486758
Molecular FormulaC45H28N2S
Molecular Weight628.80 g/mol
Exact Mass628.20
IUPAC Name4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C45H28N2S/c1-2-15-30(16-3-1)44-46-40(34-21-12-17-29-14-4-5-18-31(29)34)28-41(47-44)35-22-13-26-39-43(35)48-42-27-11-10-25-38(42)45(39)36-23-8-6-19-32(36)33-20-7-9-24-37(33)45/h1-28H
InChIKeyBMTSVWVMWZYWGF-UHFFFAOYSA-N
XLogP11.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
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-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737804
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine?
The IUPAC name of 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine (CID 153486758) is 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine is c1ccc(-c2nc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine?
The InChIKey is BMTSVWVMWZYWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S/c1-2-15-30(16-3-1)44-46-40(34-21-12-17-29-14-4-5-18-31(29)34)28-41(47-44)35-22-13-26-39-43(35)48-42-27-11-10-25-38(42)45(39)36-23-8-6-19-32(36)33-20-7-9-24-37(33)45/h1-28H.
What are the key properties of 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine?
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine has a molecular weight of 628.80 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine is sourced from PubChem (CID 153486758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).