5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile

C47H28N4S — CID 155767872

IUPAC5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
SMILESN#Cc1cccc2c1Sc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C47H28N4S/c48-29-34-17-11-23-40-42(34)52-43-37(20-12-24-41(43)47(40)38-21-9-7-18-35(38)36-19-8-10-22-39(36)47)46-50-44(32-15-5-2-6-16-32)49-45(51-46)33-27-25-31(26-28-33)30-13-3-1-4-14-30/h1-28H
InChIKeyIAMHOMFYVCRVOE-UHFFFAOYSA-N
MW680.84 g/mol
LogP11.24
Rot. Bonds4

About 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile

5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile (PubChem CID 155767872) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile.

Molecular Properties

Compound Name5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
PubChem CID155767872
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
SMILESN#Cc1cccc2c1Sc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C47H28N4S/c48-29-34-17-11-23-40-42(34)52-43-37(20-12-24-41(43)47(40)38-21-9-7-18-35(38)36-19-8-10-22-39(36)47)46-50-44(32-15-5-2-6-16-32)49-45(51-46)33-27-25-31(26-28-33)30-13-3-1-4-14-30/h1-28H
InChIKeyIAMHOMFYVCRVOE-UHFFFAOYSA-N
XLogP11.24
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
CID 146362545
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
8-[5'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793082
8-[5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793271
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-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205

Frequently Asked Questions

What is the IUPAC name of 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile?
The IUPAC name of 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile (CID 155767872) is 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile.
What is the SMILES notation for 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile?
The canonical SMILES for 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile is N#Cc1cccc2c1Sc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile?
The InChIKey is IAMHOMFYVCRVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c48-29-34-17-11-23-40-42(34)52-43-37(20-12-24-41(43)47(40)38-21-9-7-18-35(38)36-19-8-10-22-39(36)47)46-50-44(32-15-5-2-6-16-32)49-45(51-46)33-27-25-31(26-28-33)30-13-3-1-4-14-30/h1-28H.
What are the key properties of 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile?
5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile has a molecular weight of 680.84 g/mol, XLogP of 11.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile is sourced from PubChem (CID 155767872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).