8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid

C35H47N5O6P2 — CID 101068089

About 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid

8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid (PubChem CID 101068089) has the molecular formula C35H47N5O6P2 and a molecular weight of 695.74 g/mol. Its IUPAC name is 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid.

Molecular Properties

• Compound Name: 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid
• PubChem CID: 101068089
• Molecular Formula: C35H47N5O6P2
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.30
• IUPAC Name: 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid
• SMILES: O=P(O)(O)CCCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCCCCP(=O)(O)O)n2)nc2ccccc21
• InChI: InChI=1S/C35H47N5O6P2/c41-47(42,43)26-15-7-3-1-5-13-24-39-32-22-11-9-18-28(32)37-34(39)30-20-17-21-31(36-30)35-38-29-19-10-12-23-33(29)40(35)25-14-6-2-4-8-16-27-48(44,45)46/h9-12,17-23H,1-8,13-16,24-27H2,(H2,41,42,43)(H2,44,45,46)
• InChIKey: PCKUWJCSEFIANJ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 163.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid?

The IUPAC name of 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid (CID 101068089) is 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid.

What is the SMILES notation for 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid?

The canonical SMILES for 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid is O=P(O)(O)CCCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCCCCP(=O)(O)O)n2)nc2ccccc21.

What is the InChIKey of 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid?

The InChIKey is PCKUWJCSEFIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O6P2/c41-47(42,43)26-15-7-3-1-5-13-24-39-32-22-11-9-18-28(32)37-34(39)30-20-17-21-31(36-30)35-38-29-19-10-12-23-33(29)40(35)25-14-6-2-4-8-16-27-48(44,45)46/h9-12,17-23H,1-8,13-16,24-27H2,(H2,41,42,43)(H2,44,45,46).

What are the key properties of 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid?

8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid has a molecular weight of 695.74 g/mol, XLogP of 8.15, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid is sourced from PubChem (CID 101068089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).