4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile

C36H21NOS — CID 155476629

IUPAC4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)s2)cc1
InChIInChI=1S/C36H21NOS/c37-22-23-13-15-24(16-14-23)34-19-20-35(39-34)25-17-18-33-31(21-25)36(30-11-5-6-12-32(30)38-33)28-9-3-1-7-26(28)27-8-2-4-10-29(27)36/h1-21H
InChIKeyPBGBMAHHRAURCY-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.42
Rot. Bonds2

About 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile

4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile (PubChem CID 155476629) has the molecular formula C36H21NOS and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile
PubChem CID155476629
Molecular FormulaC36H21NOS
Molecular Weight515.64 g/mol
Exact Mass515.13
IUPAC Name4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)s2)cc1
InChIInChI=1S/C36H21NOS/c37-22-23-13-15-24(16-14-23)34-19-20-35(39-34)25-17-18-33-31(21-25)36(30-11-5-6-12-32(30)38-33)28-9-3-1-7-26(28)27-8-2-4-10-29(27)36/h1-21H
InChIKeyPBGBMAHHRAURCY-UHFFFAOYSA-N
XLogP9.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 166738009
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
4-[2'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[4-[2'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]benzonitrile;4-[2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzonitrile
CID 158157997
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile
CID 167178343
3'-[5-[2-(8-phenylnaphthalen-1-yl)phenyl]thiophen-2-yl]spiro[fluorene-9,9'-xanthene]
CID 177298725
7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 146215858

Frequently Asked Questions

What is the IUPAC name of 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile?
The IUPAC name of 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile (CID 155476629) is 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile?
The canonical SMILES for 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)s2)cc1.
What is the InChIKey of 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile?
The InChIKey is PBGBMAHHRAURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NOS/c37-22-23-13-15-24(16-14-23)34-19-20-35(39-34)25-17-18-33-31(21-25)36(30-11-5-6-12-32(30)38-33)28-9-3-1-7-26(28)27-8-2-4-10-29(27)36/h1-21H.
What are the key properties of 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile?
4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile has a molecular weight of 515.64 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-spiro[fluorene-9,9'-xanthene]-2'-ylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 155476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).