3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole

C52H34N4S2 — CID 170086967

About 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole

3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole (PubChem CID 170086967) has the molecular formula C52H34N4S2 and a molecular weight of 779.01 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole.

Molecular Properties

• Compound Name: 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole
• PubChem CID: 170086967
• Molecular Formula: C52H34N4S2
• Molecular Weight: 779.01 g/mol
• Exact Mass: 778.22
• IUPAC Name: 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole
• SMILES: C=C/C=C\c1c(C)n(-c2cccc3sc4cccc(-c5ccc6c(c5)sc5ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc56)c4c23)c2ccccc12
• InChI: InChI=1S/C52H34N4S2/c1-3-4-19-37-32(2)56(42-22-12-11-20-39(37)42)43-23-14-25-46-49(43)48-38(21-13-24-45(48)58-46)35-26-28-40-41-30-36(27-29-44(41)57-47(40)31-35)52-54-50(33-15-7-5-8-16-33)53-51(55-52)34-17-9-6-10-18-34/h3-31H,1H2,2H3/b19-4-
• InChIKey: LCUPJNYQCCBYBH-PVOVUMCXSA-N
• XLogP: 14.73
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.01
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole?

The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole (CID 170086967) is 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole.

What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole?

The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole is C=C/C=C\c1c(C)n(-c2cccc3sc4cccc(-c5ccc6c(c5)sc5ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc56)c4c23)c2ccccc12.

What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole?

The InChIKey is LCUPJNYQCCBYBH-PVOVUMCXSA-N. The full InChI is InChI=1S/C52H34N4S2/c1-3-4-19-37-32(2)56(42-22-12-11-20-39(37)42)43-23-14-25-46-49(43)48-38(21-13-24-45(48)58-46)35-26-28-40-41-30-36(27-29-44(41)57-47(40)31-35)52-54-50(33-15-7-5-8-16-33)53-51(55-52)34-17-9-6-10-18-34/h3-31H,1H2,2H3/b19-4-.

What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole?

3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole has a molecular weight of 779.01 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole is sourced from PubChem (CID 170086967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).