1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole

C48H36N4OS — CID 142568532

About 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole

1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole (PubChem CID 142568532) has the molecular formula C48H36N4OS and a molecular weight of 716.91 g/mol. Its IUPAC name is 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole.

Molecular Properties

• Compound Name: 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole
• PubChem CID: 142568532
• Molecular Formula: C48H36N4OS
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.26
• IUPAC Name: 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole
• SMILES: C=CC(=C)c1c(C)n(-c2nc(CC)nc(-c3ccc4c(c3)OC3C=CC=CC43)n2)c2c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cccc12
• InChI: InChI=1S/C48H36N4OS/c1-5-28(3)44-29(4)52(48-50-43(6-2)49-47(51-48)32-24-25-36-35-16-7-9-22-40(35)53-41(36)27-32)45-33(18-12-21-39(44)45)30-14-11-15-31(26-30)34-19-13-20-38-37-17-8-10-23-42(37)54-46(34)38/h5,7-27,35,40H,1,3,6H2,2,4H3
• InChIKey: KVNGXBNKVVCBGG-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	12.23
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 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole?

The IUPAC name of 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole (CID 142568532) is 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole.

What is the SMILES notation for 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole?

The canonical SMILES for 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole is C=CC(=C)c1c(C)n(-c2nc(CC)nc(-c3ccc4c(c3)OC3C=CC=CC43)n2)c2c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cccc12.

What is the InChIKey of 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole?

The InChIKey is KVNGXBNKVVCBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4OS/c1-5-28(3)44-29(4)52(48-50-43(6-2)49-47(51-48)32-24-25-36-35-16-7-9-22-40(35)53-41(36)27-32)45-33(18-12-21-39(44)45)30-14-11-15-31(26-30)34-19-13-20-38-37-17-8-10-23-42(37)54-46(34)38/h5,7-27,35,40H,1,3,6H2,2,4H3.

What are the key properties of 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole?

1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole has a molecular weight of 716.91 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5a,9a-dihydrodibenzofuran-3-yl)-6-ethyl-1,3,5-triazin-2-yl]-3-buta-1,3-dien-2-yl-7-(3-dibenzothiophen-4-ylphenyl)-2-methylindole is sourced from PubChem (CID 142568532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).