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

C52H31N3OS — CID 142469829

IUPAC2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-13-33(14-3-1)49-53-50(34-27-25-32(26-28-34)36-18-12-19-40-39-17-6-10-23-45(39)56-48(36)40)55-51(54-49)35-29-30-44-47(31-35)57-46-24-11-9-22-43(46)52(44)41-20-7-4-15-37(41)38-16-5-8-21-42(38)52/h1-31H
InChIKeyPVVWDXYHLCOUEB-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.27
Rot. Bonds4

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

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine (PubChem CID 142469829) 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]-3'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
PubChem CID142469829
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-13-33(14-3-1)49-53-50(34-27-25-32(26-28-34)36-18-12-19-40-39-17-6-10-23-45(39)56-48(36)40)55-51(54-49)35-29-30-44-47(31-35)57-46-24-11-9-22-43(46)52(44)41-20-7-4-15-37(41)38-16-5-8-21-42(38)52/h1-31H
InChIKeyPVVWDXYHLCOUEB-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]-1'-yl-1,3,5-triazine
CID 166737827
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
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
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-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazine;2-dibenzofuran-4-yl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazine;methane
CID 160570361
CID 146184571
CID 146184571
2-dibenzofuran-4-yl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazine
CID 167349465
CID 146184551
CID 146184551

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine (CID 142469829) is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine?
The InChIKey is PVVWDXYHLCOUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-13-33(14-3-1)49-53-50(34-27-25-32(26-28-34)36-18-12-19-40-39-17-6-10-23-45(39)56-48(36)40)55-51(54-49)35-29-30-44-47(31-35)57-46-24-11-9-22-43(46)52(44)41-20-7-4-15-37(41)38-16-5-8-21-42(38)52/h1-31H.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine?
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-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]-3'-yl-1,3,5-triazine is sourced from PubChem (CID 142469829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).