2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine

C40H27N3S — CID 139549753

IUPAC2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
SMILESC1=CC2c3ccccc3C3(c4ccccc4Sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc43)C2C=C1
InChIInChI=1S/C40H27N3S/c1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)30-20-13-24-34-36(30)44-35-25-12-11-23-33(35)40(34)31-21-9-7-18-28(31)29-19-8-10-22-32(29)40/h1-25,28,31H
InChIKeyYVSYVNIYCFUOKW-UHFFFAOYSA-N
MW581.74 g/mol
LogP9.51
Rot. Bonds3

About 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine

2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine (PubChem CID 139549753) has the molecular formula C40H27N3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
PubChem CID139549753
Molecular FormulaC40H27N3S
Molecular Weight581.74 g/mol
Exact Mass581.19
IUPAC Name2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
SMILESC1=CC2c3ccccc3C3(c4ccccc4Sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc43)C2C=C1
InChIInChI=1S/C40H27N3S/c1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)30-20-13-24-34-36(30)44-35-25-12-11-23-33(35)40(34)31-21-9-7-18-28(31)29-19-8-10-22-32(29)40/h1-25,28,31H
InChIKeyYVSYVNIYCFUOKW-UHFFFAOYSA-N
XLogP9.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-4-yl-1,3,5-triazine
CID 153159558
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2,4-dipyridin-2-yl-6-spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-yl-1,3,5-triazine
CID 123333479
2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
2,4-diphenyl-6-(7-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 166953099
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
2-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 142504685
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 155442926
4,6-diphenyl-2-(5-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)pyrimidine
CID 155442435
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine (CID 139549753) is 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine is C1=CC2c3ccccc3C3(c4ccccc4Sc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc43)C2C=C1.
What is the InChIKey of 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine?
The InChIKey is YVSYVNIYCFUOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3S/c1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)30-20-13-24-34-36(30)44-35-25-12-11-23-33(35)40(34)31-21-9-7-18-28(31)29-19-8-10-22-32(29)40/h1-25,28,31H.
What are the key properties of 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine?
2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine has a molecular weight of 581.74 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine is sourced from PubChem (CID 139549753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).