6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C28H22FN3S — CID 139304268

IUPAC6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCc1cc(C2N=C(c3ccc4sc5ccccc5c4c3)NC(c3ccccc3)N2)ccc1F
InChIInChI=1S/C28H22FN3S/c1-17-15-19(11-13-23(17)29)27-30-26(18-7-3-2-4-8-18)31-28(32-27)20-12-14-25-22(16-20)21-9-5-6-10-24(21)33-25/h2-16,26-27,30H,1H3,(H,31,32)
InChIKeyHOMXOZUOAUMGTO-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.84
Rot. Bonds3

About 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 139304268) has the molecular formula C28H22FN3S and a molecular weight of 451.57 g/mol. Its IUPAC name is 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID139304268
Molecular FormulaC28H22FN3S
Molecular Weight451.57 g/mol
Exact Mass451.15
IUPAC Name6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCc1cc(C2N=C(c3ccc4sc5ccccc5c4c3)NC(c3ccccc3)N2)ccc1F
InChIInChI=1S/C28H22FN3S/c1-17-15-19(11-13-23(17)29)27-30-26(18-7-3-2-4-8-18)31-28(32-27)20-12-14-25-22(16-20)21-9-5-6-10-24(21)33-25/h2-16,26-27,30H,1H3,(H,31,32)
InChIKeyHOMXOZUOAUMGTO-UHFFFAOYSA-N
XLogP6.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 139304268) is 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is Cc1cc(C2N=C(c3ccc4sc5ccccc5c4c3)NC(c3ccccc3)N2)ccc1F.
What is the InChIKey of 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is HOMXOZUOAUMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3S/c1-17-15-19(11-13-23(17)29)27-30-26(18-7-3-2-4-8-18)31-28(32-27)20-12-14-25-22(16-20)21-9-5-6-10-24(21)33-25/h2-16,26-27,30H,1H3,(H,31,32).
What are the key properties of 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 451.57 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 139304268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).