5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile

C44H26N6S2 — CID 155049902

About 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile

5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 155049902) has the molecular formula C44H26N6S2 and a molecular weight of 702.87 g/mol. Its IUPAC name is 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 155049902
• Molecular Formula: C44H26N6S2
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.17
• IUPAC Name: 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile
• SMILES: N#CC1=CC=CC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C1
• InChI: InChI=1S/C44H26N6S2/c45-25-26-11-9-16-29(23-26)38-40-39(32-17-7-8-19-34(32)52-40)47-43(46-38)30-21-22-31-36(24-30)51-35-20-10-18-33(37(31)35)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28/h1-22,24,29H,23H2
• InChIKey: ZMXUNPHDXYOANE-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile (CID 155049902) is 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=CC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C1.

What is the InChIKey of 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is ZMXUNPHDXYOANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6S2/c45-25-26-11-9-16-29(23-26)38-40-39(32-17-7-8-19-34(32)52-40)47-43(46-38)30-21-22-31-36(24-30)51-35-20-10-18-33(37(31)35)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28/h1-22,24,29H,23H2.

What are the key properties of 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?

5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 702.87 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 155049902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).