2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C49H31N5S2 — CID 174259355

IUPAC2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3cccc4c3Sc3ccccc3S4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5S2/c1-5-16-32(17-6-1)40-31-41(51-46(50-40)33-18-7-2-8-19-33)39-30-36(28-29-37(39)38-24-15-27-44-45(38)56-43-26-14-13-25-42(43)55-44)49-53-47(34-20-9-3-10-21-34)52-48(54-49)35-22-11-4-12-23-35/h1-31H
InChIKeyRXTPQHRHBLVTNU-UHFFFAOYSA-N
MW753.96 g/mol
LogP12.95
Rot. Bonds7

About 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174259355) has the molecular formula C49H31N5S2 and a molecular weight of 753.96 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174259355
Molecular FormulaC49H31N5S2
Molecular Weight753.96 g/mol
Exact Mass753.20
IUPAC Name2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3cccc4c3Sc3ccccc3S4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5S2/c1-5-16-32(17-6-1)40-31-41(51-46(50-40)33-18-7-2-8-19-33)39-30-36(28-29-37(39)38-24-15-27-44-45(38)56-43-26-14-13-25-42(43)55-44)49-53-47(34-20-9-3-10-21-34)52-48(54-49)35-22-11-4-12-23-35/h1-31H
InChIKeyRXTPQHRHBLVTNU-UHFFFAOYSA-N
XLogP12.95
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.96
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
2,4-diphenyl-6-[3-[3-[4-phenyl-3-(2-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine
CID 121450646
2-[3-[4-[2-(3,4-diphenylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163549585
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324
2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314829
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine
CID 134571975
2-phenyl-4,6-bis[2-[2-(4-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[2-(4-phenylphenyl)phenyl]pyrimidine
CID 158882806
2-phenyl-4-(3-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052388
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052601
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 174259355) is 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3cccc4c3Sc3ccccc3S4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RXTPQHRHBLVTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S2/c1-5-16-32(17-6-1)40-31-41(51-46(50-40)33-18-7-2-8-19-33)39-30-36(28-29-37(39)38-24-15-27-44-45(38)56-43-26-14-13-25-42(43)55-44)49-53-47(34-20-9-3-10-21-34)52-48(54-49)35-22-11-4-12-23-35/h1-31H.
What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 753.96 g/mol, XLogP of 12.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174259355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).