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

C52H37N5S — CID 174266172

IUPAC2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)n3)cccc21
InChIInChI=1S/C52H37N5S/c1-52(2)42-28-12-13-30-46(42)58-47-41(27-16-29-43(47)52)51-56-48(36-21-10-5-11-22-36)55-50(57-51)40-26-15-25-39(32-40)49-53-44(35-19-8-4-9-20-35)33-45(54-49)38-24-14-23-37(31-38)34-17-6-3-7-18-34/h3-33H,1-2H3
InChIKeyDRDJZPIGYHBPLL-UHFFFAOYSA-N
MW763.97 g/mol
LogP13.12
Rot. Bonds7

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

2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine (PubChem CID 174266172) has the molecular formula C52H37N5S and a molecular weight of 763.97 g/mol. Its IUPAC name is 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
PubChem CID174266172
Molecular FormulaC52H37N5S
Molecular Weight763.97 g/mol
Exact Mass763.28
IUPAC Name2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)n3)cccc21
InChIInChI=1S/C52H37N5S/c1-52(2)42-28-12-13-30-46(42)58-47-41(27-16-29-43(47)52)51-56-48(36-21-10-5-11-22-36)55-50(57-51)40-26-15-25-39(32-40)49-53-44(35-19-8-4-9-20-35)33-45(54-49)38-24-14-23-37(31-38)34-17-6-3-7-18-34/h3-33H,1-2H3
InChIKeyDRDJZPIGYHBPLL-UHFFFAOYSA-N
XLogP13.12
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
CID 174266310
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine
CID 174264275
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
2-(9,9-dimethylfluoren-2-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158946887
2-(9,9-dimethylfluoren-3-yl)-4-[3-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614101
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 162132330
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 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) is 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine is CC1(C)c2ccccc2Sc2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7ccccc7)c6)n5)c4)n3)cccc21.
What is the InChIKey of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine?
The InChIKey is DRDJZPIGYHBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N5S/c1-52(2)42-28-12-13-30-46(42)58-47-41(27-16-29-43(47)52)51-56-48(36-21-10-5-11-22-36)55-50(57-51)40-26-15-25-39(32-40)49-53-44(35-19-8-4-9-20-35)33-45(54-49)38-24-14-23-37(31-38)34-17-6-3-7-18-34/h3-33H,1-2H3.
What are the key properties of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine?
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine has a molecular weight of 763.97 g/mol, XLogP of 13.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 174266172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).