2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

C45H39N3O — CID 156668771

About 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine

2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 156668771) has the molecular formula C45H39N3O and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 156668771
• Molecular Formula: C45H39N3O
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.31
• IUPAC Name: 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: CC(C)c1c(-n2c(-c3cccc4c3oc3nc(C(C)C(C)(C)C)ccc34)nc3ccc4ccccc4c32)c2ccccc2c2ccccc12
• InChI: InChI=1S/C45H39N3O/c1-26(2)39-32-18-11-9-16-30(32)31-17-10-12-19-33(31)41(39)48-40-29-15-8-7-14-28(29)22-24-38(40)46-43(48)36-21-13-20-34-35-23-25-37(27(3)45(4,5)6)47-44(35)49-42(34)36/h7-27H,1-6H3
• InChIKey: PIYNQDUXIHTRIT-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 156668771) is 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is CC(C)c1c(-n2c(-c3cccc4c3oc3nc(C(C)C(C)(C)C)ccc34)nc3ccc4ccccc4c32)c2ccccc2c2ccccc12.

What is the InChIKey of 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is PIYNQDUXIHTRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3O/c1-26(2)39-32-18-11-9-16-30(32)31-17-10-12-19-33(31)41(39)48-40-29-15-8-7-14-28(29)22-24-38(40)46-43(48)36-21-13-20-34-35-23-25-37(27(3)45(4,5)6)47-44(35)49-42(34)36/h7-27H,1-6H3.

What are the key properties of 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 637.83 g/mol, XLogP of 12.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156668771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).