4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile

C38H24ClNS — CID 139477041

IUPAC4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccc4c3Sc3ccccc3C43c4ccccc4C4C(Cl)=CC=CC43)cc2)cc1
InChIInChI=1S/C38H24ClNS/c39-34-13-6-11-32-36(34)29-7-1-2-9-30(29)38(32)31-10-3-4-14-35(31)41-37-28(8-5-12-33(37)38)27-21-19-26(20-22-27)25-17-15-24(23-40)16-18-25/h1-22,32,36H
InChIKeyTYNNXRRQBPKAII-UHFFFAOYSA-N
MW562.14 g/mol
LogP10.10
Rot. Bonds2

About 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile

4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile (PubChem CID 139477041) has the molecular formula C38H24ClNS and a molecular weight of 562.14 g/mol. Its IUPAC name is 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile
PubChem CID139477041
Molecular FormulaC38H24ClNS
Molecular Weight562.14 g/mol
Exact Mass561.13
IUPAC Name4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccc4c3Sc3ccccc3C43c4ccccc4C4C(Cl)=CC=CC43)cc2)cc1
InChIInChI=1S/C38H24ClNS/c39-34-13-6-11-32-36(34)29-7-1-2-9-30(29)38(32)31-10-3-4-14-35(31)41-37-28(8-5-12-33(37)38)27-21-19-26(20-22-27)25-17-15-24(23-40)16-18-25/h1-22,32,36H
InChIKeyTYNNXRRQBPKAII-UHFFFAOYSA-N
XLogP10.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
CID 139476897
2,4-diphenyl-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 139549753
5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
CID 166796526
9-bromospiro[6a,11b-dihydrobenzo[c]fluorene-7,9'-thioxanthene]
CID 155036568
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163503213
8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline
CID 163587443
4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146215844
4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile
CID 163875921
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
1,1'-diphenyl-9,9'-spirobi[thioxanthene];1',2-diphenyl-9,9'-spirobi[thioxanthene];1',3-diphenyl-9,9'-spirobi[thioxanthene];1,4'-diphenyl-9,9'-spirobi[thioxanthene];2,2'-diphenyl-9,9'-spirobi[thioxanthene];bis(2',3-diphenyl-9,9'-spirobi[thioxanthene]);3,3'-diphenyl-9,9'-spirobi[thioxanthene]
CID 160734035
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile (CID 139477041) is 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cccc4c3Sc3ccccc3C43c4ccccc4C4C(Cl)=CC=CC43)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile?
The InChIKey is TYNNXRRQBPKAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24ClNS/c39-34-13-6-11-32-36(34)29-7-1-2-9-30(29)38(32)31-10-3-4-14-35(31)41-37-28(8-5-12-33(37)38)27-21-19-26(20-22-27)25-17-15-24(23-40)16-18-25/h1-22,32,36H.
What are the key properties of 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile?
4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile has a molecular weight of 562.14 g/mol, XLogP of 10.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorospiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-4'-yl)phenyl]benzonitrile is sourced from PubChem (CID 139477041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).