2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C47H28N4S — CID 167287105

IUPAC2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)c1
InChIInChI=1S/C47H28N4S/c48-29-34-15-4-5-18-35(34)31-16-12-17-32(27-31)45-49-44(30-13-2-1-3-14-30)50-46(51-45)33-25-26-43-41(28-33)47(40-23-10-11-24-42(40)52-43)38-21-8-6-19-36(38)37-20-7-9-22-39(37)47/h1-28H
InChIKeyLUBRIAYVIVWVNW-UHFFFAOYSA-N
MW680.84 g/mol
LogP11.24
Rot. Bonds4

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

2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 167287105) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
PubChem CID167287105
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)c1
InChIInChI=1S/C47H28N4S/c48-29-34-15-4-5-18-35(34)31-16-12-17-32(27-31)45-49-44(30-13-2-1-3-14-30)50-46(51-45)33-25-26-43-41(28-33)47(40-23-10-11-24-42(40)52-43)38-21-8-6-19-36(38)37-20-7-9-22-39(37)47/h1-28H
InChIKeyLUBRIAYVIVWVNW-UHFFFAOYSA-N
XLogP11.24
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-naphthalen-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327024
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 167287105) is 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)c1.
What is the InChIKey of 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The InChIKey is LUBRIAYVIVWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c48-29-34-15-4-5-18-35(34)31-16-12-17-32(27-31)45-49-44(30-13-2-1-3-14-30)50-46(51-45)33-25-26-43-41(28-33)47(40-23-10-11-24-42(40)52-43)38-21-8-6-19-36(38)37-20-7-9-22-39(37)47/h1-28H.
What are the key properties of 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 680.84 g/mol, XLogP of 11.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 167287105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).