2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C48H35N3S — CID 163905139

IUPAC2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6-c6ccccc6)n5)c4)c3)ccc21
InChIInChI=1S/C48H35N3S/c1-48(2)41-25-11-12-26-43(41)52-44-31-37(27-28-42(44)48)35-20-13-19-34(29-35)36-21-14-22-38(30-36)46-49-45(33-17-7-4-8-18-33)50-47(51-46)40-24-10-9-23-39(40)32-15-5-3-6-16-32/h3-31H,1-2H3
InChIKeyQNGYIJYAZGMQOZ-UHFFFAOYSA-N
MW685.90 g/mol
LogP12.66
Rot. Bonds6

About 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 163905139) has the molecular formula C48H35N3S and a molecular weight of 685.90 g/mol. Its IUPAC name is 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID163905139
Molecular FormulaC48H35N3S
Molecular Weight685.90 g/mol
Exact Mass685.26
IUPAC Name2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6-c6ccccc6)n5)c4)c3)ccc21
InChIInChI=1S/C48H35N3S/c1-48(2)41-25-11-12-26-43(41)52-44-31-37(27-28-42(44)48)35-20-13-19-34(29-35)36-21-14-22-38(30-36)46-49-45(33-17-7-4-8-18-33)50-47(51-46)40-24-10-9-23-39(40)32-15-5-3-6-16-32/h3-31H,1-2H3
InChIKeyQNGYIJYAZGMQOZ-UHFFFAOYSA-N
XLogP12.66
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
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-[3-[4-(9,9-dimethylfluoren-3-yl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174327334
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-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-3-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166565386
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
2-[3-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-[3-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-[3-[3-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[3-[3-[3-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[3-[3-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[3-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 165007118
2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9,10,10-tetramethylanthracen-1-yl)phenyl]-1,3,5-triazine
CID 171748927
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166996046

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 163905139) is 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2Sc2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6-c6ccccc6)n5)c4)c3)ccc21.
What is the InChIKey of 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is QNGYIJYAZGMQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3S/c1-48(2)41-25-11-12-26-43(41)52-44-31-37(27-28-42(44)48)35-20-13-19-34(29-35)36-21-14-22-38(30-36)46-49-45(33-17-7-4-8-18-33)50-47(51-46)40-24-10-9-23-39(40)32-15-5-3-6-16-32/h3-31H,1-2H3.
What are the key properties of 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 685.90 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163905139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).