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

C49H31N5OS — CID 174257791

IUPAC2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)Sc4ccccc4O5)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5OS/c1-5-15-32(16-6-1)40-31-41(51-46(50-40)33-17-7-2-8-18-33)37-25-27-38(36-26-28-43-45(30-36)56-44-24-14-13-23-42(44)55-43)39(29-37)49-53-47(34-19-9-3-10-20-34)52-48(54-49)35-21-11-4-12-22-35/h1-31H
InChIKeyQKNMUVZMJLDCSN-UHFFFAOYSA-N
MW737.89 g/mol
LogP12.59
Rot. Bonds7

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

2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174257791) has the molecular formula C49H31N5OS and a molecular weight of 737.89 g/mol. Its IUPAC name is 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174257791
Molecular FormulaC49H31N5OS
Molecular Weight737.89 g/mol
Exact Mass737.22
IUPAC Name2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)Sc4ccccc4O5)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5OS/c1-5-15-32(16-6-1)40-31-41(51-46(50-40)33-17-7-2-8-18-33)37-25-27-38(36-26-28-43-45(30-36)56-44-24-14-13-23-42(44)55-43)39(29-37)49-53-47(34-19-9-3-10-20-34)52-48(54-49)35-21-11-4-12-22-35/h1-31H
InChIKeyQKNMUVZMJLDCSN-UHFFFAOYSA-N
XLogP12.59
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 174257491
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine
CID 168802957
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-3'-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine
CID 158617816
10-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
2-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297722
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
CID 88923267
2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174259355
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 159416067
2,4-bis(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 159156197
2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167704471

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 174257791) is 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)Sc4ccccc4O5)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is QKNMUVZMJLDCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5OS/c1-5-15-32(16-6-1)40-31-41(51-46(50-40)33-17-7-2-8-18-33)37-25-27-38(36-26-28-43-45(30-36)56-44-24-14-13-23-42(44)55-43)39(29-37)49-53-47(34-19-9-3-10-20-34)52-48(54-49)35-21-11-4-12-22-35/h1-31H.
What are the key properties of 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 737.89 g/mol, XLogP of 12.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).