5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline

C49H30N4S — CID 164793121

IUPAC5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6cccc7ncccc67)ccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C49H30N4S/c1-3-13-31(14-4-1)46-51-47(32-15-5-2-6-16-32)53-48(52-46)34-25-27-45-42(30-34)49(39-21-9-7-17-36(39)37-18-8-10-22-40(37)49)41-29-33(24-26-44(41)54-45)35-19-11-23-43-38(35)20-12-28-50-43/h1-30H
InChIKeyRFJNOVKGGNWVSR-UHFFFAOYSA-N
MW706.87 g/mol
LogP11.92
Rot. Bonds4

About 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline

5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline (PubChem CID 164793121) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline.

Molecular Properties

Compound Name5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
PubChem CID164793121
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6cccc7ncccc67)ccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C49H30N4S/c1-3-13-31(14-4-1)46-51-47(32-15-5-2-6-16-32)53-48(52-46)34-25-27-45-42(30-34)49(39-21-9-7-17-36(39)37-18-8-10-22-40(37)49)41-29-33(24-26-44(41)54-45)35-19-11-23-43-38(35)20-12-28-50-43/h1-30H
InChIKeyRFJNOVKGGNWVSR-UHFFFAOYSA-N
XLogP11.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793254
8-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-5-phenylquinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;7-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164957175
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 146547779
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946

Frequently Asked Questions

What is the IUPAC name of 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?
The IUPAC name of 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline (CID 164793121) is 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline.
What is the SMILES notation for 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?
The canonical SMILES for 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6cccc7ncccc67)ccc5S4)c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?
The InChIKey is RFJNOVKGGNWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-3-13-31(14-4-1)46-51-47(32-15-5-2-6-16-32)53-48(52-46)34-25-27-45-42(30-34)49(39-21-9-7-17-36(39)37-18-8-10-22-40(37)49)41-29-33(24-26-44(41)54-45)35-19-11-23-43-38(35)20-12-28-50-43/h1-30H.
What are the key properties of 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?
5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline has a molecular weight of 706.87 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline is sourced from PubChem (CID 164793121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).