8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine

C41H40N4Se — CID 140742077

About 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine

8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine (PubChem CID 140742077) has the molecular formula C41H40N4Se and a molecular weight of 667.76 g/mol. Its IUPAC name is 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine
• PubChem CID: 140742077
• Molecular Formula: C41H40N4Se
• Molecular Weight: 667.76 g/mol
• Exact Mass: 668.24
• IUPAC Name: 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)[se]c1c(-c3cccc(C(C)(C)c4cccc(-c5nccn5-c5c(C(C)C)cccc5C(C)C)c4)n3)cccc12
• InChI: InChI=1S/C41H40N4Se/c1-25(2)30-14-9-15-31(26(3)4)37(30)45-23-22-42-39(45)28-12-8-13-29(24-28)41(6,7)36-19-11-18-35(44-36)34-17-10-16-32-33-21-20-27(5)43-40(33)46-38(32)34/h8-26H,1-7H3
• InChIKey: ZFXLFRHTTSSYJB-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine?

The IUPAC name of 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine (CID 140742077) is 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine.

What is the SMILES notation for 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine?

The canonical SMILES for 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine is Cc1ccc2c(n1)[se]c1c(-c3cccc(C(C)(C)c4cccc(-c5nccn5-c5c(C(C)C)cccc5C(C)C)c4)n3)cccc12.

What is the InChIKey of 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine?

The InChIKey is ZFXLFRHTTSSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4Se/c1-25(2)30-14-9-15-31(26(3)4)37(30)45-23-22-42-39(45)28-12-8-13-29(24-28)41(6,7)36-19-11-18-35(44-36)34-17-10-16-32-33-21-20-27(5)43-40(33)46-38(32)34/h8-26H,1-7H3.

What are the key properties of 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine?

8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine has a molecular weight of 667.76 g/mol, XLogP of 10.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzoselenolo[2,3-b]pyridine is sourced from PubChem (CID 140742077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).