9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile

C36H25N5S — CID 163699324

IUPAC9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile
SMILESCC1(C)c2ccccc2Sc2c(C#N)cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccn4)n3)cc21
InChIInChI=1S/C36H25N5S/c1-36(2)28-16-8-9-18-31(28)42-32-25(22-37)20-24(21-29(32)36)26-14-6-7-15-27(26)34-39-33(23-12-4-3-5-13-23)40-35(41-34)30-17-10-11-19-38-30/h3-21H,1-2H3
InChIKeyJZPXZHBLNSHRIA-UHFFFAOYSA-N
MW559.70 g/mol
LogP8.60
Rot. Bonds4

About 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile

9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile (PubChem CID 163699324) has the molecular formula C36H25N5S and a molecular weight of 559.70 g/mol. Its IUPAC name is 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile
PubChem CID163699324
Molecular FormulaC36H25N5S
Molecular Weight559.70 g/mol
Exact Mass559.18
IUPAC Name9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile
SMILESCC1(C)c2ccccc2Sc2c(C#N)cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccn4)n3)cc21
InChIInChI=1S/C36H25N5S/c1-36(2)28-16-8-9-18-31(28)42-32-25(22-37)20-24(21-29(32)36)26-14-6-7-15-27(26)34-39-33(23-12-4-3-5-13-23)40-35(41-34)30-17-10-11-19-38-30/h3-21H,1-2H3
InChIKeyJZPXZHBLNSHRIA-UHFFFAOYSA-N
XLogP8.60
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile 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

2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877
9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile
CID 163965027
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 146494816
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421532
2-[3-(9,9-dimethylfluoren-3-yl)-5-pyridin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292703
2-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 138574917

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile?
The IUPAC name of 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile (CID 163699324) is 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile?
The canonical SMILES for 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile is CC1(C)c2ccccc2Sc2c(C#N)cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccn4)n3)cc21.
What is the InChIKey of 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile?
The InChIKey is JZPXZHBLNSHRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N5S/c1-36(2)28-16-8-9-18-31(28)42-32-25(22-37)20-24(21-29(32)36)26-14-6-7-15-27(26)34-39-33(23-12-4-3-5-13-23)40-35(41-34)30-17-10-11-19-38-30/h3-21H,1-2H3.
What are the key properties of 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile?
9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile has a molecular weight of 559.70 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile is sourced from PubChem (CID 163699324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).