2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine

C52H39N3O2 — CID 134243569

About 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine

2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine (PubChem CID 134243569) has the molecular formula C52H39N3O2 and a molecular weight of 737.90 g/mol. Its IUPAC name is 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine
• PubChem CID: 134243569
• Molecular Formula: C52H39N3O2
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.30
• IUPAC Name: 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine
• SMILES: C=C/C=C\c1c(C)oc2c(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)oc4c6c(ccc45)-c4ccccc4C6(C)C)n3)cccc12
• InChI: InChI=1S/C52H39N3O2/c1-7-8-14-32-29(2)56-46-38(32)17-13-18-40(46)50-54-48(30-21-23-35-33-15-9-11-19-41(33)51(3,4)43(35)27-30)53-49(55-50)31-22-24-36-39-26-25-37-34-16-10-12-20-42(34)52(5,6)45(37)47(39)57-44(36)28-31/h7-28H,1H2,2-6H3/b14-8-
• InChIKey: AJRUNUQHPXXRQK-ZSOIEALJSA-N
• XLogP: 13.64
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	13.64
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 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine (CID 134243569) is 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine is C=C/C=C\c1c(C)oc2c(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(c4)oc4c6c(ccc45)-c4ccccc4C6(C)C)n3)cccc12.

What is the InChIKey of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

The InChIKey is AJRUNUQHPXXRQK-ZSOIEALJSA-N. The full InChI is InChI=1S/C52H39N3O2/c1-7-8-14-32-29(2)56-46-38(32)17-13-18-40(46)50-54-48(30-21-23-35-33-15-9-11-19-41(33)51(3,4)43(35)27-30)53-49(55-50)31-22-24-36-39-26-25-37-34-16-10-12-20-42(34)52(5,6)45(37)47(39)57-44(36)28-31/h7-28H,1H2,2-6H3/b14-8-.

What are the key properties of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine has a molecular weight of 737.90 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-7-yl]-4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 134243569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).