2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole

C29H27N3S — CID 157068322

About 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole

2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole (PubChem CID 157068322) has the molecular formula C29H27N3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole.

Molecular Properties

• Compound Name: 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole
• PubChem CID: 157068322
• Molecular Formula: C29H27N3S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole
• SMILES: CC(C)C1=NC=C(c2ccc3c(c2)c2ccsc2c2cc(-c4cnc(C(C)C)[nH]4)ccc32)C1
• InChI: InChI=1S/C29H27N3S/c1-16(2)26-13-20(14-30-26)18-5-7-21-22-8-6-19(27-15-31-29(32-27)17(3)4)12-25(22)28-23(9-10-33-28)24(21)11-18/h5-12,14-17H,13H2,1-4H3,(H,31,32)
• InChIKey: AYFXVLZYIGXZGV-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 41.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole?

The IUPAC name of 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole (CID 157068322) is 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole.

What is the SMILES notation for 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole?

The canonical SMILES for 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole is CC(C)C1=NC=C(c2ccc3c(c2)c2ccsc2c2cc(-c4cnc(C(C)C)[nH]4)ccc32)C1.

What is the InChIKey of 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole?

The InChIKey is AYFXVLZYIGXZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3S/c1-16(2)26-13-20(14-30-26)18-5-7-21-22-8-6-19(27-15-31-29(32-27)17(3)4)12-25(22)28-23(9-10-33-28)24(21)11-18/h5-12,14-17H,13H2,1-4H3,(H,31,32).

What are the key properties of 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole?

2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole has a molecular weight of 449.62 g/mol, XLogP of 8.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole is sourced from PubChem (CID 157068322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).