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

C47H28N2S2 — CID 167340631

IUPAC2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4cc5sc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-44-39(25-31)47(37-20-10-12-22-43(37)51-44)36-19-9-7-17-32(36)34-27-45-35(26-38(34)47)33-18-8-11-21-42(33)50-45/h1-28H
InChIKeyOLWNFKSZJDVDDA-UHFFFAOYSA-N
MW684.89 g/mol
LogP12.67
Rot. Bonds3

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

2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine (PubChem CID 167340631) has the molecular formula C47H28N2S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
PubChem CID167340631
Molecular FormulaC47H28N2S2
Molecular Weight684.89 g/mol
Exact Mass684.17
IUPAC Name2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4cc5sc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-44-39(25-31)47(37-20-10-12-22-43(37)51-44)36-19-9-7-17-32(36)34-27-45-35(26-38(34)47)33-18-8-11-21-42(33)50-45/h1-28H
InChIKeyOLWNFKSZJDVDDA-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

4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
CID 167340557
4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 146327038
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine
CID 167340559
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-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 149347956
21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 164737302
4,6-diphenyl-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;4-phenyl-6-(4-pyridin-3-ylphenyl)-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;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-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;4-phenyl-6-pyridin-3-yl-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 160565164
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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine (CID 167340631) is 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4cc5sc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine?
The InChIKey is OLWNFKSZJDVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S2/c1-3-13-29(14-4-1)40-28-41(49-46(48-40)30-15-5-2-6-16-30)31-23-24-44-39(25-31)47(37-20-10-12-22-43(37)51-44)36-19-9-7-17-32(36)34-27-45-35(26-38(34)47)33-18-8-11-21-42(33)50-45/h1-28H.
What are the key properties of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine?
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-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 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine is sourced from PubChem (CID 167340631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).