4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C49H41N3S — CID 170364323

IUPAC4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC=Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1-c1cc(C2N=C(c3cccc(-c4ccccc4)c3SC)NC(c3ccccc3)N2)ccc1C
InChIInChI=1S/C49H41N3S/c1-4-34-22-14-23-41(38-30-28-36(29-31-38)35-16-8-5-9-17-35)45(34)44-32-40(27-26-33(44)2)48-50-47(39-20-12-7-13-21-39)51-49(52-48)43-25-15-24-42(46(43)53-3)37-18-10-6-11-19-37/h4-32,47-48,50H,1H2,2-3H3,(H,51,52)
InChIKeyQAVDWVFPCJALBD-UHFFFAOYSA-N
MW703.96 g/mol
LogP12.36
Rot. Bonds9

About 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 170364323) has the molecular formula C49H41N3S and a molecular weight of 703.96 g/mol. Its IUPAC name is 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID170364323
Molecular FormulaC49H41N3S
Molecular Weight703.96 g/mol
Exact Mass703.30
IUPAC Name4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC=Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1-c1cc(C2N=C(c3cccc(-c4ccccc4)c3SC)NC(c3ccccc3)N2)ccc1C
InChIInChI=1S/C49H41N3S/c1-4-34-22-14-23-41(38-30-28-36(29-31-38)35-16-8-5-9-17-35)45(34)44-32-40(27-26-33(44)2)48-50-47(39-20-12-7-13-21-39)51-49(52-48)43-25-15-24-42(46(43)53-3)37-18-10-6-11-19-37/h4-32,47-48,50H,1H2,2-3H3,(H,51,52)
InChIKeyQAVDWVFPCJALBD-UHFFFAOYSA-N
XLogP12.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.96
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-3-methylphenyl)-2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 139304267
4-[3-(3-methylphenyl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129128255
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
6-[7-(9,9-dimethylfluoren-4-yl)-9,9-diphenylfluoren-2-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 126543844
6-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-2-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099540
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146321879
6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-(4-naphthalen-2-ylphenyl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 142504521
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
2-(9,9-diphenylfluoren-4-yl)-6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100994
9-[4-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-[1]benzofuro[3,2-c]pyridine
CID 166801692
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
9-[3-[6-[4-(3-phenylphenyl)phenyl]-2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 126628162

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 170364323) is 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C=Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1-c1cc(C2N=C(c3cccc(-c4ccccc4)c3SC)NC(c3ccccc3)N2)ccc1C.
What is the InChIKey of 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is QAVDWVFPCJALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3S/c1-4-34-22-14-23-41(38-30-28-36(29-31-38)35-16-8-5-9-17-35)45(34)44-32-40(27-26-33(44)2)48-50-47(39-20-12-7-13-21-39)51-49(52-48)43-25-15-24-42(46(43)53-3)37-18-10-6-11-19-37/h4-32,47-48,50H,1H2,2-3H3,(H,51,52).
What are the key properties of 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 703.96 g/mol, XLogP of 12.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-ethenyl-6-(4-phenylphenyl)phenyl]-4-methylphenyl]-6-(2-methylsulfanyl-3-phenylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 170364323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).