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

C53H32N4S — CID 146362511

IUPAC3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2-c2c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cccc2C32c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C53H32N4S/c54-33-34-15-11-21-38(31-34)40-23-13-27-44-48(40)49-41(24-14-28-45(49)53(44)42-25-7-9-29-46(42)58-47-30-10-8-26-43(47)53)52-56-50(36-18-5-2-6-19-36)55-51(57-52)39-22-12-20-37(32-39)35-16-3-1-4-17-35/h1-32H
InChIKeyOBAAXIIYOQMMCN-UHFFFAOYSA-N
MW756.93 g/mol
LogP12.91
Rot. Bonds5

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

3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile (PubChem CID 146362511) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
PubChem CID146362511
Molecular FormulaC53H32N4S
Molecular Weight756.93 g/mol
Exact Mass756.23
IUPAC Name3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2-c2c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cccc2C32c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C53H32N4S/c54-33-34-15-11-21-38(31-34)40-23-13-27-44-48(40)49-41(24-14-28-45(49)53(44)42-25-7-9-29-46(42)58-47-30-10-8-26-43(47)53)52-56-50(36-18-5-2-6-19-36)55-51(57-52)39-22-12-20-37(32-39)35-16-3-1-4-17-35/h1-32H
InChIKeyOBAAXIIYOQMMCN-UHFFFAOYSA-N
XLogP12.91
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;6-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;4-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;3-[3-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile;4-[4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile
CID 160784718
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
CID 146184527
CID 146184527
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362219
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 164933669
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
The IUPAC name of 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile (CID 146362511) is 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
The canonical SMILES for 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile is N#Cc1cccc(-c2cccc3c2-c2c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cccc2C32c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
The InChIKey is OBAAXIIYOQMMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c54-33-34-15-11-21-38(31-34)40-23-13-27-44-48(40)49-41(24-14-28-45(49)53(44)42-25-7-9-29-46(42)58-47-30-10-8-26-43(47)53)52-56-50(36-18-5-2-6-19-36)55-51(57-52)39-22-12-20-37(32-39)35-16-3-1-4-17-35/h1-32H.
What are the key properties of 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile?
3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile has a molecular weight of 756.93 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile is sourced from PubChem (CID 146362511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).