2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole

C53H36N4O — CID 134255674

About 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole

2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole (PubChem CID 134255674) has the molecular formula C53H36N4O and a molecular weight of 744.90 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole
• PubChem CID: 134255674
• Molecular Formula: C53H36N4O
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.29
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole
• SMILES: C=C/C=C\c1c(C)c2c(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc3c4ccccc4oc3c2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C53H36N4O/c1-3-4-26-46-34(2)50-42(37-29-30-40-39-24-14-16-27-47(39)56(48(40)31-37)38-22-12-7-13-23-38)32-43-41-25-15-17-28-49(41)58-52(43)51(50)57(46)53-54-44(35-18-8-5-9-19-35)33-45(55-53)36-20-10-6-11-21-36/h3-33H,1H2,2H3/b26-4-
• InChIKey: YENCJUNXKBRHPQ-USTVTTKFSA-N
• XLogP: 13.93
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	13.93
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-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole (CID 134255674) is 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole is C=C/C=C\c1c(C)c2c(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc3c4ccccc4oc3c2n1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole?

The InChIKey is YENCJUNXKBRHPQ-USTVTTKFSA-N. The full InChI is InChI=1S/C53H36N4O/c1-3-4-26-46-34(2)50-42(37-29-30-40-39-24-14-16-27-47(39)56(48(40)31-37)38-22-12-7-13-23-38)32-43-41-25-15-17-28-49(41)58-52(43)51(50)57(46)53-54-44(35-18-8-5-9-19-35)33-45(55-53)36-20-10-6-11-21-36/h3-33H,1H2,2H3/b26-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole?

2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole has a molecular weight of 744.90 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole is sourced from PubChem (CID 134255674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).