4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile

C32H18ClNS — CID 139476897

IUPAC4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-c3c(Cl)cccc32)cc1
InChIInChI=1S/C32H18ClNS/c33-28-13-6-11-26-30(28)23-7-1-2-9-24(23)32(26)25-10-3-4-14-29(25)35-31-22(8-5-12-27(31)32)21-17-15-20(19-34)16-18-21/h1-18H
InChIKeyITKWSSFYOSRYDP-UHFFFAOYSA-N
MW484.02 g/mol
LogP8.71
Rot. Bonds1

About 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile

4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile (PubChem CID 139476897) has the molecular formula C32H18ClNS and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
PubChem CID139476897
Molecular FormulaC32H18ClNS
Molecular Weight484.02 g/mol
Exact Mass483.08
IUPAC Name4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-c3c(Cl)cccc32)cc1
InChIInChI=1S/C32H18ClNS/c33-28-13-6-11-26-30(28)23-7-1-2-9-24(23)32(26)25-10-3-4-14-29(25)35-31-22(8-5-12-27(31)32)21-17-15-20(19-34)16-18-21/h1-18H
InChIKeyITKWSSFYOSRYDP-UHFFFAOYSA-N
XLogP8.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile
CID 139477232
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146215844
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile
CID 139477041
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
CID 139476887
3'-chloro-4'-naphthalen-2-ylspiro[fluorene-9,9'-thioxanthene]
CID 168799164
(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 171588909
4-[7'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
CID 139476052
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 164933669
9-phenyl-6-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-4'-ylcarbazole-3-carbonitrile
CID 146655532
4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161444335

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile?
The IUPAC name of 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile (CID 139476897) is 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile.
What is the SMILES notation for 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile?
The canonical SMILES for 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile is N#Cc1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-c3c(Cl)cccc32)cc1.
What is the InChIKey of 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile?
The InChIKey is ITKWSSFYOSRYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18ClNS/c33-28-13-6-11-26-30(28)23-7-1-2-9-24(23)32(26)25-10-3-4-14-29(25)35-31-22(8-5-12-27(31)32)21-17-15-20(19-34)16-18-21/h1-18H.
What are the key properties of 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile?
4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile has a molecular weight of 484.02 g/mol, XLogP of 8.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile is sourced from PubChem (CID 139476897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).