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

C49H37N5S2 — CID 174257597

IUPAC2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=C(c2ccccc2)NC(c2ccccc2)NC1c1cc(C2=NC(c3ccccc3)N=C(c3ccccc3)N2)ccc1-c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C49H37N5S2/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/h1-31,41,46-47,50-51H,(H,52,53,54)
InChIKeyFGMZSXFHTKMDJQ-UHFFFAOYSA-N
MW760.00 g/mol
LogP11.44
Rot. Bonds7

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

2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 174257597) has the molecular formula C49H37N5S2 and a molecular weight of 760.00 g/mol. Its IUPAC name is 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID174257597
Molecular FormulaC49H37N5S2
Molecular Weight760.00 g/mol
Exact Mass759.25
IUPAC Name2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=C(c2ccccc2)NC(c2ccccc2)NC1c1cc(C2=NC(c3ccccc3)N=C(c3ccccc3)N2)ccc1-c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C49H37N5S2/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/h1-31,41,46-47,50-51H,(H,52,53,54)
InChIKeyFGMZSXFHTKMDJQ-UHFFFAOYSA-N
XLogP11.44
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099445
4-[6-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-9,9'-spirobi[fluorene]-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129157187
2-[4-[4-[4-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 129228006
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257581
2-[4-[4-[4-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 129228010
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
2-(4-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 122477886
2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 123724746
2-(2-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 126727956

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 174257597) is 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is C1=C(c2ccccc2)NC(c2ccccc2)NC1c1cc(C2=NC(c3ccccc3)N=C(c3ccccc3)N2)ccc1-c1cccc2c1Sc1ccccc1S2.
What is the InChIKey of 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is FGMZSXFHTKMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5S2/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/h1-31,41,46-47,50-51H,(H,52,53,54).
What are the key properties of 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 760.00 g/mol, XLogP of 11.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 174257597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).