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

C46H33N5S — CID 174264420

IUPAC2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C46H33N5S/c1-46(2)36-20-12-13-21-40(36)52-41-28-35(26-27-37(41)46)39-29-38(47-42(48-39)31-14-6-3-7-15-31)30-22-24-34(25-23-30)45-50-43(32-16-8-4-9-17-32)49-44(51-45)33-18-10-5-11-19-33/h3-29H,1-2H3
InChIKeySPHWAEGCGMQHGC-UHFFFAOYSA-N
MW687.87 g/mol
LogP11.45
Rot. Bonds6

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

2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174264420) has the molecular formula C46H33N5S and a molecular weight of 687.87 g/mol. Its IUPAC name is 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174264420
Molecular FormulaC46H33N5S
Molecular Weight687.87 g/mol
Exact Mass687.25
IUPAC Name2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C46H33N5S/c1-46(2)36-20-12-13-21-40(36)52-41-28-35(26-27-37(41)46)39-29-38(47-42(48-39)31-14-6-3-7-15-31)30-22-24-34(25-23-30)45-50-43(32-16-8-4-9-17-32)49-44(51-45)33-18-10-5-11-19-33/h3-29H,1-2H3
InChIKeySPHWAEGCGMQHGC-UHFFFAOYSA-N
XLogP11.45
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
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
9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
CID 163537216
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-3-yl]-9,9-dimethylacridine
CID 153150378
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 174264420) is 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2Sc2cc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SPHWAEGCGMQHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5S/c1-46(2)36-20-12-13-21-40(36)52-41-28-35(26-27-37(41)46)39-29-38(47-42(48-39)31-14-6-3-7-15-31)30-22-24-34(25-23-30)45-50-43(32-16-8-4-9-17-32)49-44(51-45)33-18-10-5-11-19-33/h3-29H,1-2H3.
What are the key properties of 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 687.87 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174264420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).