2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine

C52H35N3OS — CID 146326950

IUPAC2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine
SMILESC1=CC2=C(CC1)SC1C=CC(c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)=CC1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C52H35N3OS/c1-3-14-32(15-4-1)49-53-50(33-16-5-2-6-17-33)55-51(54-49)38-20-13-24-45-48(38)39-30-34(26-28-44(39)56-45)35-27-29-47-43(31-35)52(42-23-11-12-25-46(42)57-47)40-21-9-7-18-36(40)37-19-8-10-22-41(37)52/h1-11,13-24,26-31,43,47H,12,25H2
InChIKeyWXJAPPWJBMZJSZ-UHFFFAOYSA-N
MW749.94 g/mol
LogP13.03
Rot. Bonds4

About 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine

2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 146326950) has the molecular formula C52H35N3OS and a molecular weight of 749.94 g/mol. Its IUPAC name is 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine
PubChem CID146326950
Molecular FormulaC52H35N3OS
Molecular Weight749.94 g/mol
Exact Mass749.25
IUPAC Name2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine
SMILESC1=CC2=C(CC1)SC1C=CC(c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)=CC1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C52H35N3OS/c1-3-14-32(15-4-1)49-53-50(33-16-5-2-6-17-33)55-51(54-49)38-20-13-24-45-48(38)39-30-34(26-28-44(39)56-45)35-27-29-47-43(31-35)52(42-23-11-12-25-46(42)57-47)40-21-9-7-18-36(40)37-19-8-10-22-41(37)52/h1-11,13-24,26-31,43,47H,12,25H2
InChIKeyWXJAPPWJBMZJSZ-UHFFFAOYSA-N
XLogP13.03
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 145447457
2-dibenzofuran-1-yl-4-phenyl-6-(8-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-1-yl)-1,3,5-triazine
CID 174284587
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454
2-(8-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163972262
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
2-[8-(4-methylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134199083
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199069
2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138672004
2,4-diphenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946169
2-[8-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 161271713
2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134198515

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine (CID 146326950) is 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine is C1=CC2=C(CC1)SC1C=CC(c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)=CC1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine?
The InChIKey is WXJAPPWJBMZJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3OS/c1-3-14-32(15-4-1)49-53-50(33-16-5-2-6-17-33)55-51(54-49)38-20-13-24-45-48(38)39-30-34(26-28-44(39)56-45)35-27-29-47-43(31-35)52(42-23-11-12-25-46(42)57-47)40-21-9-7-18-36(40)37-19-8-10-22-41(37)52/h1-11,13-24,26-31,43,47H,12,25H2.
What are the key properties of 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine?
2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 749.94 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 146326950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).