(6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine

C44H28FN5S2 — CID 155050347

About (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine

(6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine (PubChem CID 155050347) has the molecular formula C44H28FN5S2 and a molecular weight of 709.88 g/mol. Its IUPAC name is (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine
• PubChem CID: 155050347
• Molecular Formula: C44H28FN5S2
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.18
• IUPAC Name: (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine
• SMILES: C=c1/c(=C\C=C/C)sc2c(-c3ccc(F)cc3)nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc12
• InChI: InChI=1S/C44H28FN5S2/c1-3-4-20-34-26(2)37-40(51-34)38(27-22-24-30(45)25-23-27)47-44(46-37)33-19-11-17-31-36-32(18-12-21-35(36)52-39(31)33)43-49-41(28-13-7-5-8-14-28)48-42(50-43)29-15-9-6-10-16-29/h3-25H,2H2,1H3/b4-3-,34-20+
• InChIKey: VWFDTPHPSOIXRB-CQFWZETFSA-N
• XLogP: 10.49
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine?

The IUPAC name of (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine (CID 155050347) is (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine.

What is the SMILES notation for (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine?

The canonical SMILES for (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine is C=c1/c(=C\C=C/C)sc2c(-c3ccc(F)cc3)nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc12.

What is the InChIKey of (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine?

The InChIKey is VWFDTPHPSOIXRB-CQFWZETFSA-N. The full InChI is InChI=1S/C44H28FN5S2/c1-3-4-20-34-26(2)37-40(51-34)38(27-22-24-30(45)25-23-27)47-44(46-37)33-19-11-17-31-36-32(18-12-21-35(36)52-39(31)33)43-49-41(28-13-7-5-8-14-28)48-42(50-43)29-15-9-6-10-16-29/h3-25H,2H2,1H3/b4-3-,34-20+.

What are the key properties of (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine?

(6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine has a molecular weight of 709.88 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-7-methylidenethieno[3,2-d]pyrimidine is sourced from PubChem (CID 155050347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).