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

C42H31N3S — CID 163740436

IUPAC2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc21
InChIInChI=1S/C42H31N3S/c1-42(2)35-18-9-10-19-37(35)46-38-27-33(24-25-36(38)42)29-22-20-28(21-23-29)32-16-11-17-34(26-32)41-44-39(30-12-5-3-6-13-30)43-40(45-41)31-14-7-4-8-15-31/h3-27H,1-2H3
InChIKeyLHGBBDITDNUKLI-UHFFFAOYSA-N
MW609.80 g/mol
LogP11.00
Rot. Bonds5

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

2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163740436) has the molecular formula C42H31N3S and a molecular weight of 609.80 g/mol. Its IUPAC name is 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163740436
Molecular FormulaC42H31N3S
Molecular Weight609.80 g/mol
Exact Mass609.22
IUPAC Name2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc21
InChIInChI=1S/C42H31N3S/c1-42(2)35-18-9-10-19-37(35)46-38-27-33(24-25-36(38)42)29-22-20-28(21-23-29)32-16-11-17-34(26-32)41-44-39(30-12-5-3-6-13-30)43-40(45-41)31-14-7-4-8-15-31/h3-27H,1-2H3
InChIKeyLHGBBDITDNUKLI-UHFFFAOYSA-N
XLogP11.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
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-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-3-yl]-9,9-dimethylacridine
CID 153150378
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-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
CID 163714650

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163740436) is 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2Sc2cc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc21.
What is the InChIKey of 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is LHGBBDITDNUKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3S/c1-42(2)35-18-9-10-19-37(35)46-38-27-33(24-25-36(38)42)29-22-20-28(21-23-29)32-16-11-17-34(26-32)41-44-39(30-12-5-3-6-13-30)43-40(45-41)31-14-7-4-8-15-31/h3-27H,1-2H3.
What are the key properties of 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 609.80 g/mol, XLogP of 11.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163740436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).