4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile

C56H33NS — CID 146215844

IUPAC4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4c(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cccc42)c2ccccc2-3)cc1
InChIInChI=1S/C56H33NS/c57-34-35-24-26-37(27-25-35)39-30-31-42-41-14-7-8-20-48(41)56(51(42)33-39)49-21-9-10-23-52(49)58-55-47(19-11-22-50(55)56)54-45-17-5-3-15-43(45)53(44-16-4-6-18-46(44)54)40-29-28-36-12-1-2-13-38(36)32-40/h1-33H
InChIKeyLKJNOIMTYGTHTJ-UHFFFAOYSA-N
MW751.95 g/mol
LogP14.85
Rot. Bonds3

About 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile

4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile (PubChem CID 146215844) has the molecular formula C56H33NS and a molecular weight of 751.95 g/mol. Its IUPAC name is 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
PubChem CID146215844
Molecular FormulaC56H33NS
Molecular Weight751.95 g/mol
Exact Mass751.23
IUPAC Name4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4c(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cccc42)c2ccccc2-3)cc1
InChIInChI=1S/C56H33NS/c57-34-35-24-26-37(27-25-35)39-30-31-42-41-14-7-8-20-48(41)56(51(42)33-39)49-21-9-10-23-52(49)58-55-47(19-11-22-50(55)56)54-45-17-5-3-15-43(45)53(44-16-4-6-18-46(44)54)40-29-28-36-12-1-2-13-38(36)32-40/h1-33H
InChIKeyLKJNOIMTYGTHTJ-UHFFFAOYSA-N
XLogP14.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-cyanophenyl)-4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-yl]benzonitrile;2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-4',8-dicarbonitrile;8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2,4'-dicarbonitrile
CID 159237178
7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 90194777
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
9'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962359
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
4'-[10-(6-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]-4-amine
CID 146215833
17'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 140962446
3'-chloro-4'-naphthalen-2-ylspiro[fluorene-9,9'-thioxanthene]
CID 168799164
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962634

Frequently Asked Questions

What is the IUPAC name of 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?
The IUPAC name of 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile (CID 146215844) is 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile.
What is the SMILES notation for 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?
The canonical SMILES for 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4c(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cccc42)c2ccccc2-3)cc1.
What is the InChIKey of 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?
The InChIKey is LKJNOIMTYGTHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33NS/c57-34-35-24-26-37(27-25-35)39-30-31-42-41-14-7-8-20-48(41)56(51(42)33-39)49-21-9-10-23-52(49)58-55-47(19-11-22-50(55)56)54-45-17-5-3-15-43(45)53(44-16-4-6-18-46(44)54)40-29-28-36-12-1-2-13-38(36)32-40/h1-33H.
What are the key properties of 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?
4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile has a molecular weight of 751.95 g/mol, XLogP of 14.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile is sourced from PubChem (CID 146215844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).