2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine

C53H32N2S — CID 153284100

IUPAC2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc4c3sc3ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H32N2S/c1-3-15-33(16-4-1)47-32-48(55-52(54-47)34-17-5-2-6-18-34)50-36(29-30-42-41-22-10-14-26-49(41)56-51(42)50)35-27-28-40-39-21-9-13-25-45(39)53(46(40)31-35)43-23-11-7-19-37(43)38-20-8-12-24-44(38)53/h1-32H
InChIKeyJEBFFGJHYYYKPB-UHFFFAOYSA-N
MW728.92 g/mol
LogP13.86
Rot. Bonds4

About 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine

2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine (PubChem CID 153284100) has the molecular formula C53H32N2S and a molecular weight of 728.92 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
PubChem CID153284100
Molecular FormulaC53H32N2S
Molecular Weight728.92 g/mol
Exact Mass728.23
IUPAC Name2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc4c3sc3ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H32N2S/c1-3-15-33(16-4-1)47-32-48(55-52(54-47)34-17-5-2-6-18-34)50-36(29-30-42-41-22-10-14-26-49(41)56-51(42)50)35-27-28-40-39-21-9-13-25-45(39)53(46(40)31-35)43-23-11-7-19-37(43)38-20-8-12-24-44(38)53/h1-32H
InChIKeyJEBFFGJHYYYKPB-UHFFFAOYSA-N
XLogP13.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
CID 129023536
CID 129023536
CID 129022961
CID 129022961
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
CID 129023539
CID 129023539
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094
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
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-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]-10'-yl-1,3,5-triazine
CID 153287666

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine (CID 153284100) is 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine is c1ccc(-c2cc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc4c3sc3ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine?
The InChIKey is JEBFFGJHYYYKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-3-15-33(16-4-1)47-32-48(55-52(54-47)34-17-5-2-6-18-34)50-36(29-30-42-41-22-10-14-26-49(41)56-51(42)50)35-27-28-40-39-21-9-13-25-45(39)53(46(40)31-35)43-23-11-7-19-37(43)38-20-8-12-24-44(38)53/h1-32H.
What are the key properties of 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine?
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine has a molecular weight of 728.92 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine is sourced from PubChem (CID 153284100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).