2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine

C37H27N3S — CID 163714650

IUPAC2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3nc(-c4ccccc4)nc(-c4cc5c6c(cccc6c4)CC=C5)n3)ccc21
InChIInChI=1S/C37H27N3S/c1-37(2)29-16-6-7-17-31(29)41-32-22-27(18-19-30(32)37)35-38-34(24-10-4-3-5-11-24)39-36(40-35)28-20-25-14-8-12-23-13-9-15-26(21-28)33(23)25/h3-12,14-22H,13H2,1-2H3
InChIKeyKMHGRKVDRNVTEP-UHFFFAOYSA-N
MW545.71 g/mol
LogP9.39
Rot. Bonds3

About 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine

2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163714650) has the molecular formula C37H27N3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
PubChem CID163714650
Molecular FormulaC37H27N3S
Molecular Weight545.71 g/mol
Exact Mass545.19
IUPAC Name2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2Sc2cc(-c3nc(-c4ccccc4)nc(-c4cc5c6c(cccc6c4)CC=C5)n3)ccc21
InChIInChI=1S/C37H27N3S/c1-37(2)29-16-6-7-17-31(29)41-32-22-27(18-19-30(32)37)35-38-34(24-10-4-3-5-11-24)39-36(40-35)28-20-25-14-8-12-23-13-9-15-26(21-28)33(23)25/h3-12,14-22H,13H2,1-2H3
InChIKeyKMHGRKVDRNVTEP-UHFFFAOYSA-N
XLogP9.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[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-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-[3-[6'-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-(6H-phenalen-2-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 166710589
2-(6H-phenalen-2-yl)-4-[4-[6'-[4-[4-phenanthren-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146342991
4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine
CID 155443285
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-3-yl]-9,9-dimethylacridine
CID 153150378
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 140947344
2-naphthalen-2-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 166737951
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine (CID 163714650) is 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2Sc2cc(-c3nc(-c4ccccc4)nc(-c4cc5c6c(cccc6c4)CC=C5)n3)ccc21.
What is the InChIKey of 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is KMHGRKVDRNVTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3S/c1-37(2)29-16-6-7-17-31(29)41-32-22-27(18-19-30(32)37)35-38-34(24-10-4-3-5-11-24)39-36(40-35)28-20-25-14-8-12-23-13-9-15-26(21-28)33(23)25/h3-12,14-22H,13H2,1-2H3.
What are the key properties of 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine?
2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 545.71 g/mol, XLogP of 9.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163714650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).