4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine

C47H28N2S2 — CID 167340557

IUPAC4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cc5sc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)49-46(48-40)31-23-24-38-45(25-31)51-43-22-12-10-20-37(43)47(38)36-19-9-7-17-32(36)34-27-44-35(26-39(34)47)33-18-8-11-21-42(33)50-44/h1-28H
InChIKeyULVIVPXVUBVREQ-UHFFFAOYSA-N
MW684.89 g/mol
LogP12.67
Rot. Bonds3

About 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine

4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine (PubChem CID 167340557) has the molecular formula C47H28N2S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
PubChem CID167340557
Molecular FormulaC47H28N2S2
Molecular Weight684.89 g/mol
Exact Mass684.17
IUPAC Name4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cc5sc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)49-46(48-40)31-23-24-38-45(25-31)51-43-22-12-10-20-37(43)47(38)36-19-9-7-17-32(36)34-27-44-35(26-39(34)47)33-18-8-11-21-42(33)50-44/h1-28H
InChIKeyULVIVPXVUBVREQ-UHFFFAOYSA-N
XLogP12.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
CID 167340631
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine
CID 167340559
4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 146327038
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-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573636
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-3'-yl-1,3,5-triazine
CID 167340503
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
2-dibenzothiophen-2-yl-4-(9,9-diphenylthioxanthen-3-yl)-6-phenyl-1,3,5-triazine
CID 146398203
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
CID 146184571
CID 146184571

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine?
The IUPAC name of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine (CID 167340557) is 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine?
The canonical SMILES for 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cc5sc6ccccc6c5cc43)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine?
The InChIKey is ULVIVPXVUBVREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S2/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)49-46(48-40)31-23-24-38-45(25-31)51-43-22-12-10-20-37(43)47(38)36-19-9-7-17-32(36)34-27-44-35(26-39(34)47)33-18-8-11-21-42(33)50-44/h1-28H.
What are the key properties of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine?
4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine has a molecular weight of 684.89 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine is sourced from PubChem (CID 167340557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).