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

C47H28N2S2 — CID 167340559

IUPAC2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3sc3cc5c(cc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-14-29(15-4-1)40-28-41(49-46(48-40)30-16-5-2-6-17-30)33-20-13-19-32-35-26-39-34(27-44(35)51-45(32)33)31-18-7-8-21-36(31)47(39)37-22-9-11-24-42(37)50-43-25-12-10-23-38(43)47/h1-28H
InChIKeyKVRMWGWUQLYZLG-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]-4-ylpyrimidine

2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine (PubChem CID 167340559) 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]-4-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine
PubChem CID167340559
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]-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3sc3cc5c(cc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-14-29(15-4-1)40-28-41(49-46(48-40)30-16-5-2-6-17-30)33-20-13-19-32-35-26-39-34(27-44(35)51-45(32)33)31-18-7-8-21-36(31)47(39)37-22-9-11-24-42(37)50-43-25-12-10-23-38(43)47/h1-28H
InChIKeyKVRMWGWUQLYZLG-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[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
CID 167340557
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine
CID 147407420
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
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
2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 167340622
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine (CID 167340559) is 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine is c1ccc(-c2cc(-c3cccc4c3sc3cc5c(cc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine?
The InChIKey is KVRMWGWUQLYZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S2/c1-3-14-29(15-4-1)40-28-41(49-46(48-40)30-16-5-2-6-17-30)33-20-13-19-32-35-26-39-34(27-44(35)51-45(32)33)31-18-7-8-21-36(31)47(39)37-22-9-11-24-42(37)50-43-25-12-10-23-38(43)47/h1-28H.
What are the key properties of 2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine?
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-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]-4-ylpyrimidine is sourced from PubChem (CID 167340559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).