3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole

C33H28N4 — CID 146532126

About 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole

3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole (PubChem CID 146532126) has the molecular formula C33H28N4 and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole
• PubChem CID: 146532126
• Molecular Formula: C33H28N4
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.23
• IUPAC Name: 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole
• SMILES: C=C/C=C\C1=C(C)N2c3ccccc3N(c3ccc4c(c3)c3cc(C)ccc3n4-c3ccccc3)C2N1
• InChI: InChI=1S/C33H28N4/c1-4-5-13-28-23(3)35-31-14-9-10-15-32(31)37(33(35)34-28)25-17-19-30-27(21-25)26-20-22(2)16-18-29(26)36(30)24-11-7-6-8-12-24/h4-21,33-34H,1H2,2-3H3/b13-5-
• InChIKey: FWKNQJYPVTYTRX-ACAGNQJTSA-N
• XLogP: 7.91
• TPSA: 23.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole?

The IUPAC name of 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole (CID 146532126) is 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole.

What is the SMILES notation for 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole?

The canonical SMILES for 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole is C=C/C=C\C1=C(C)N2c3ccccc3N(c3ccc4c(c3)c3cc(C)ccc3n4-c3ccccc3)C2N1.

What is the InChIKey of 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole?

The InChIKey is FWKNQJYPVTYTRX-ACAGNQJTSA-N. The full InChI is InChI=1S/C33H28N4/c1-4-5-13-28-23(3)35-31-14-9-10-15-32(31)37(33(35)34-28)25-17-19-30-27(21-25)26-20-22(2)16-18-29(26)36(30)24-11-7-6-8-12-24/h4-21,33-34H,1H2,2-3H3/b13-5-.

What are the key properties of 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole?

3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole has a molecular weight of 480.62 g/mol, XLogP of 7.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3a-dihydroimidazo[1,2-a]benzimidazol-4-yl]-6-methyl-9-phenylcarbazole is sourced from PubChem (CID 146532126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).