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

C53H32N4S — CID 164933669

IUPAC2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1-c1c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C53H32N4S/c54-33-38-19-7-8-20-39(38)41-22-14-26-45-49(41)48-40(21-13-25-44(48)53(45)42-23-9-11-27-46(42)58-47-28-12-10-24-43(47)53)34-29-31-37(32-30-34)52-56-50(35-15-3-1-4-16-35)55-51(57-52)36-17-5-2-6-18-36/h1-32H
InChIKeyPRACRSJMXAYRRI-UHFFFAOYSA-N
MW756.93 g/mol
LogP12.91
Rot. Bonds5

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

2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile (PubChem CID 164933669) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
PubChem CID164933669
Molecular FormulaC53H32N4S
Molecular Weight756.93 g/mol
Exact Mass756.23
IUPAC Name2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1-c1c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C53H32N4S/c54-33-38-19-7-8-20-39(38)41-22-14-26-45-49(41)48-40(21-13-25-44(48)53(45)42-23-9-11-27-46(42)58-47-28-12-10-24-43(47)53)34-29-31-37(32-30-34)52-56-50(35-15-3-1-4-16-35)55-51(57-52)36-17-5-2-6-18-36/h1-32H
InChIKeyPRACRSJMXAYRRI-UHFFFAOYSA-N
XLogP12.91
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205
3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 146362511
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
CID 164737297
5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 155767872
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
CID 139476887
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;6-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;4-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;3-[3-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile;4-[4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile
CID 160784718
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
CID 155765144

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
The IUPAC name of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile (CID 164933669) is 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile.
What is the SMILES notation for 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
The canonical SMILES for 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile is N#Cc1ccccc1-c1cccc2c1-c1c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc1C21c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
The InChIKey is PRACRSJMXAYRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c54-33-38-19-7-8-20-39(38)41-22-14-26-45-49(41)48-40(21-13-25-44(48)53(45)42-23-9-11-27-46(42)58-47-28-12-10-24-43(47)53)34-29-31-37(32-30-34)52-56-50(35-15-3-1-4-16-35)55-51(57-52)36-17-5-2-6-18-36/h1-32H.
What are the key properties of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile has a molecular weight of 756.93 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile is sourced from PubChem (CID 164933669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).