2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile

C52H31N3S — CID 146362545

IUPAC2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1Sc1c(-c3nc(-c4ccccc4)cc(-c4ccc5ccccc5c4)n3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C52H31N3S/c53-32-37-18-6-7-19-38(37)41-22-12-26-45-49(41)56-50-42(23-13-27-46(50)52(45)43-24-10-8-20-39(43)40-21-9-11-25-44(40)52)51-54-47(34-15-2-1-3-16-34)31-48(55-51)36-29-28-33-14-4-5-17-35(33)30-36/h1-31H
InChIKeyPPQQKTWZKIBJST-UHFFFAOYSA-N
MW729.91 g/mol
LogP13.00
Rot. Bonds4

About 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile

2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile (PubChem CID 146362545) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile.

Molecular Properties

Compound Name2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
PubChem CID146362545
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1Sc1c(-c3nc(-c4ccccc4)cc(-c4ccc5ccccc5c4)n3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C52H31N3S/c53-32-37-18-6-7-19-38(37)41-22-12-26-45-49(41)56-50-42(23-13-27-46(50)52(45)43-24-10-8-20-39(43)40-21-9-11-25-44(40)52)51-54-47(34-15-2-1-3-16-34)31-48(55-51)36-29-28-33-14-4-5-17-35(33)30-36/h1-31H
InChIKeyPPQQKTWZKIBJST-UHFFFAOYSA-N
XLogP13.00
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 155767872
CID 146184561
CID 146184561
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
5'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile;5'-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 161337157
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine
CID 164793120
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile
CID 166796549
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
4-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158657443
4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306927
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
CID 146362829

Frequently Asked Questions

What is the IUPAC name of 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?
The IUPAC name of 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile (CID 146362545) is 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile.
What is the SMILES notation for 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?
The canonical SMILES for 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile is N#Cc1ccccc1-c1cccc2c1Sc1c(-c3nc(-c4ccccc4)cc(-c4ccc5ccccc5c4)n3)cccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?
The InChIKey is PPQQKTWZKIBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c53-32-37-18-6-7-19-38(37)41-22-12-26-45-49(41)56-50-42(23-13-27-46(50)52(45)43-24-10-8-20-39(43)40-21-9-11-25-44(40)52)51-54-47(34-15-2-1-3-16-34)31-48(55-51)36-29-28-33-14-4-5-17-35(33)30-36/h1-31H.
What are the key properties of 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile?
2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile has a molecular weight of 729.91 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile is sourced from PubChem (CID 146362545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).