2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

C44H38N4O — CID 176644390

About 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 176644390) has the molecular formula C44H38N4O and a molecular weight of 638.82 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 176644390
• Molecular Formula: C44H38N4O
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2ccc3nc(-c4cccc5c4oc4nc(CC(C)(C)C)ccc45)n(-c4c(C(C)C)c5ccccc5c5ccccc45)c3c2n1
• InChI: InChI=1S/C44H38N4O/c1-25(2)37-31-14-9-7-12-29(31)30-13-8-10-15-32(30)39(37)48-40-36(23-20-27-19-18-26(3)45-38(27)40)47-42(48)35-17-11-16-33-34-22-21-28(24-44(4,5)6)46-43(34)49-41(33)35/h7-23,25H,24H2,1-6H3
• InChIKey: FJJRNDHTZJHPLJ-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 176644390) is 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2ccc3nc(-c4cccc5c4oc4nc(CC(C)(C)C)ccc45)n(-c4c(C(C)C)c5ccccc5c5ccccc45)c3c2n1.

What is the InChIKey of 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is FJJRNDHTZJHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O/c1-25(2)37-31-14-9-7-12-29(31)30-13-8-10-15-32(30)39(37)48-40-36(23-20-27-19-18-26(3)45-38(27)40)47-42(48)35-17-11-16-33-34-22-21-28(24-44(4,5)6)46-43(34)49-41(33)35/h7-23,25H,24H2,1-6H3.

What are the key properties of 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 638.82 g/mol, XLogP of 11.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropyl)-8-[8-methyl-1-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 176644390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).