1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole

C58H40N4S — CID 146179708

About 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole

1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole (PubChem CID 146179708) has the molecular formula C58H40N4S and a molecular weight of 825.05 g/mol. Its IUPAC name is 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole.

Molecular Properties

• Compound Name: 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole
• PubChem CID: 146179708
• Molecular Formula: C58H40N4S
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.30
• IUPAC Name: 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole
• SMILES: C=C/C(=C\c1c(C)c2ccc(-c3ccccc3)cc2n1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)c1ccccc1
• InChI: InChI=1S/C58H40N4S/c1-3-39(40-18-8-4-9-19-40)36-52-38(2)49-30-28-45(41-20-10-5-11-21-41)37-53(49)62(52)48-33-46(44-29-31-55-51(35-44)50-26-16-17-27-54(50)63-55)32-47(34-48)58-60-56(42-22-12-6-13-23-42)59-57(61-58)43-24-14-7-15-25-43/h3-37H,1H2,2H3/b39-36+
• InChIKey: YFWLSRWNJXVXLV-WQBMDMGNSA-N
• XLogP: 15.55
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole?

The IUPAC name of 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole (CID 146179708) is 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole.

What is the SMILES notation for 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole?

The canonical SMILES for 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole is C=C/C(=C\c1c(C)c2ccc(-c3ccccc3)cc2n1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)c1ccccc1.

What is the InChIKey of 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole?

The InChIKey is YFWLSRWNJXVXLV-WQBMDMGNSA-N. The full InChI is InChI=1S/C58H40N4S/c1-3-39(40-18-8-4-9-19-40)36-52-38(2)49-30-28-45(41-20-10-5-11-21-41)37-53(49)62(52)48-33-46(44-29-31-55-51(35-44)50-26-16-17-27-54(50)63-55)32-47(34-48)58-60-56(42-22-12-6-13-23-42)59-57(61-58)43-24-14-7-15-25-43/h3-37H,1H2,2H3/b39-36+.

What are the key properties of 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole?

1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole has a molecular weight of 825.05 g/mol, XLogP of 15.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole is sourced from PubChem (CID 146179708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).