5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine

C54H66N4O4 — CID 177473133

About 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine

5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine (PubChem CID 177473133) has the molecular formula C54H66N4O4 and a molecular weight of 835.15 g/mol. Its IUPAC name is 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
• PubChem CID: 177473133
• Molecular Formula: C54H66N4O4
• Molecular Weight: 835.15 g/mol
• Exact Mass: 834.51
• IUPAC Name: 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
• SMILES: CCCCCCCCc1cnc(-c2ccc(OCCCOc3ccc(-c4ccc(OCCCOc5ccc(-c6ncc(CCCCCCCC)cn6)cc5)cc4)cc3)cc2)nc1
• InChI: InChI=1S/C54H66N4O4/c1-3-5-7-9-11-13-17-43-39-55-53(56-40-43)47-23-31-51(32-24-47)61-37-15-35-59-49-27-19-45(20-28-49)46-21-29-50(30-22-46)60-36-16-38-62-52-33-25-48(26-34-52)54-57-41-44(42-58-54)18-14-12-10-8-6-4-2/h19-34,39-42H,3-18,35-38H2,1-2H3
• InChIKey: ILYRQFYTPPXRTN-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 88.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.15
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine?

The IUPAC name of 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine (CID 177473133) is 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine.

What is the SMILES notation for 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine?

The canonical SMILES for 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCOc3ccc(-c4ccc(OCCCOc5ccc(-c6ncc(CCCCCCCC)cn6)cc5)cc4)cc3)cc2)nc1.

What is the InChIKey of 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine?

The InChIKey is ILYRQFYTPPXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N4O4/c1-3-5-7-9-11-13-17-43-39-55-53(56-40-43)47-23-31-51(32-24-47)61-37-15-35-59-49-27-19-45(20-28-49)46-21-29-50(30-22-46)60-36-16-38-62-52-33-25-48(26-34-52)54-57-41-44(42-58-54)18-14-12-10-8-6-4-2/h19-34,39-42H,3-18,35-38H2,1-2H3.

What are the key properties of 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine?

5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine has a molecular weight of 835.15 g/mol, XLogP of 13.77, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine is sourced from PubChem (CID 177473133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).