2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine

C52H31N3OS — CID 166737827

IUPAC2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc4c3C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-14-33(15-3-1)49-53-50(34-30-28-32(29-31-34)35-19-12-20-39-38-18-6-10-25-44(38)56-48(35)39)55-51(54-49)40-21-13-27-46-47(40)52(43-24-9-11-26-45(43)57-46)41-22-7-4-16-36(41)37-17-5-8-23-42(37)52/h1-31H
InChIKeyFUPAHAFRZOMYQV-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.27
Rot. Bonds4

About 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine (PubChem CID 166737827) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
PubChem CID166737827
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc4c3C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-14-33(15-3-1)49-53-50(34-30-28-32(29-31-34)35-19-12-20-39-38-18-6-10-25-44(38)56-48(35)39)55-51(54-49)40-21-13-27-46-47(40)52(43-24-9-11-26-45(43)57-46)41-22-7-4-16-36(41)37-17-5-8-23-42(37)52/h1-31H
InChIKeyFUPAHAFRZOMYQV-UHFFFAOYSA-N
XLogP13.27
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738136
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 142469829
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737978
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzofuran-11,9'-thioxanthene]-4-yl-1,3,5-triazine
CID 167340470
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146494897
16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
CID 164737458
4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178385
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
2-dibenzofuran-4-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460729
2-dibenzofuran-4-yl-4-phenyl-6-[9-(3-phenylphenyl)fluoren-9-yl]-1,3,5-triazine
CID 164821314
10-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 118528475

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine (CID 166737827) is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc4c3C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine?
The InChIKey is FUPAHAFRZOMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-14-33(15-3-1)49-53-50(34-30-28-32(29-31-34)35-19-12-20-39-38-18-6-10-25-44(38)56-48(35)39)55-51(54-49)40-21-13-27-46-47(40)52(43-24-9-11-26-45(43)57-46)41-22-7-4-16-36(41)37-17-5-8-23-42(37)52/h1-31H.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine?
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine has a molecular weight of 745.91 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine is sourced from PubChem (CID 166737827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).