2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine

C52H31N3S — CID 118507970

IUPAC2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c34)n2)cc1
InChIInChI=1S/C52H31N3S/c1-3-14-32(15-4-1)49-53-50(33-16-5-2-6-17-33)55-51(54-49)40-21-13-25-47-48(40)41-30-34(27-29-46(41)56-47)35-26-28-39-38-20-9-12-24-44(38)52(45(39)31-35)42-22-10-7-18-36(42)37-19-8-11-23-43(37)52/h1-31H
InChIKeyWYQFLUZXIPTBSX-UHFFFAOYSA-N
MW729.91 g/mol
LogP13.25
Rot. Bonds4

About 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine (PubChem CID 118507970) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
PubChem CID118507970
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c34)n2)cc1
InChIInChI=1S/C52H31N3S/c1-3-14-32(15-4-1)49-53-50(33-16-5-2-6-17-33)55-51(54-49)40-21-13-25-47-48(40)41-30-34(27-29-46(41)56-47)35-26-28-39-38-20-9-12-24-44(38)52(45(39)31-35)42-22-10-7-18-36(42)37-19-8-11-23-43(37)52/h1-31H
InChIKeyWYQFLUZXIPTBSX-UHFFFAOYSA-N
XLogP13.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153368858
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
2-[8-[2-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166002378
2,4-diphenyl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 153369473
2,4-diphenyl-6-[1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 142491281
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[8-[2-(9,9-diphenylfluoren-1-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166002321
2-(8-phenyldibenzothiophen-1-yl)-4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 174361298
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460644
2-[8-(9-phenylfluoren-9-yl)dibenzothiophen-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 162487458
2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734762

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine (CID 118507970) is 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c34)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine?
The InChIKey is WYQFLUZXIPTBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-3-14-32(15-4-1)49-53-50(33-16-5-2-6-17-33)55-51(54-49)40-21-13-25-47-48(40)41-30-34(27-29-46(41)56-47)35-26-28-39-38-20-9-12-24-44(38)52(45(39)31-35)42-22-10-7-18-36(42)37-19-8-11-23-43(37)52/h1-31H.
What are the key properties of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine?
2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine has a molecular weight of 729.91 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 118507970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).