1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole

C52H34N4S2 — CID 166802146

About 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole

1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole (PubChem CID 166802146) has the molecular formula C52H34N4S2 and a molecular weight of 779.01 g/mol. Its IUPAC name is 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
• PubChem CID: 166802146
• Molecular Formula: C52H34N4S2
• Molecular Weight: 779.01 g/mol
• Exact Mass: 778.22
• IUPAC Name: 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
• SMILES: C=C/C=C\c1c(C)sc2c(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc(-c7cccc8c9ccccc9n(-c9ccccc9)c78)cc6c5c4)n3)cccc12
• InChI: InChI=1S/C52H34N4S2/c1-3-4-19-37-32(2)57-49-41(37)23-14-24-42(49)52-54-50(33-15-7-5-8-16-33)53-51(55-52)35-27-29-47-44(31-35)43-30-34(26-28-46(43)58-47)38-21-13-22-40-39-20-11-12-25-45(39)56(48(38)40)36-17-9-6-10-18-36/h3-31H,1H2,2H3/b19-4-
• InChIKey: WUENXVBPWPWZEL-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 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?

The IUPAC name of 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole (CID 166802146) is 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?

The canonical SMILES for 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole is C=C/C=C\c1c(C)sc2c(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc(-c7cccc8c9ccccc9n(-c9ccccc9)c78)cc6c5c4)n3)cccc12.

What is the InChIKey of 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?

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

What are the key properties of 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?

1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole 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 1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 166802146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).