2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine

C22H17N3S — CID 142519317

IUPAC2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine
SMILESC=C/C=C\C(=C/C)c1ncnc(-c2ccc3c(c2)sc2ccccc23)n1
InChIInChI=1S/C22H17N3S/c1-3-5-8-15(4-2)21-23-14-24-22(25-21)16-11-12-18-17-9-6-7-10-19(17)26-20(18)13-16/h3-14H,1H2,2H3/b8-5-,15-4+
InChIKeyGXJDWNYOLBMVCG-YGIGUCEYSA-N
MW355.47 g/mol
LogP6.05
Rot. Bonds4

About 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine (PubChem CID 142519317) has the molecular formula C22H17N3S and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine
PubChem CID142519317
Molecular FormulaC22H17N3S
Molecular Weight355.47 g/mol
Exact Mass355.11
IUPAC Name2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine
SMILESC=C/C=C\C(=C/C)c1ncnc(-c2ccc3c(c2)sc2ccccc23)n1
InChIInChI=1S/C22H17N3S/c1-3-5-8-15(4-2)21-23-14-24-22(25-21)16-11-12-18-17-9-6-7-10-19(17)26-20(18)13-16/h3-14H,1H2,2H3/b8-5-,15-4+
InChIKeyGXJDWNYOLBMVCG-YGIGUCEYSA-N
XLogP6.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine with MolForge

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Related Compounds

CID 177242731
CID 177242731
2,4-di(dibenzothiophen-3-yl)-6-methyl-1,3,5-triazine
CID 155603296
2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
CID 156706459
2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine
CID 142294011
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138659637
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine (CID 142519317) is 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine is C=C/C=C\C(=C/C)c1ncnc(-c2ccc3c(c2)sc2ccccc23)n1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine?
The InChIKey is GXJDWNYOLBMVCG-YGIGUCEYSA-N. The full InChI is InChI=1S/C22H17N3S/c1-3-5-8-15(4-2)21-23-14-24-22(25-21)16-11-12-18-17-9-6-7-10-19(17)26-20(18)13-16/h3-14H,1H2,2H3/b8-5-,15-4+.
What are the key properties of 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine has a molecular weight of 355.47 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine is sourced from PubChem (CID 142519317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).