5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine

C54H74N4O4 — CID 101382006

About 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine

5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine (PubChem CID 101382006) has the molecular formula C54H74N4O4 and a molecular weight of 843.21 g/mol. Its IUPAC name is 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
• PubChem CID: 101382006
• Molecular Formula: C54H74N4O4
• Molecular Weight: 843.21 g/mol
• Exact Mass: 842.57
• IUPAC Name: 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
• SMILES: CCCCCCCCc1cnc(-c2ccc(OCCCCCCOc3cccc(OCCCCCCOc4ccc(-c5ncc(CCCCCCCC)cn5)cc4)c3)cc2)nc1
• InChI: InChI=1S/C54H74N4O4/c1-3-5-7-9-11-17-24-45-41-55-53(56-42-45)47-28-32-49(33-29-47)59-36-19-13-15-21-38-61-51-26-23-27-52(40-51)62-39-22-16-14-20-37-60-50-34-30-48(31-35-50)54-57-43-46(44-58-54)25-18-12-10-8-6-4-2/h23,26-35,40-44H,3-22,24-25,36-39H2,1-2H3
• InChIKey: VLKYERDNBSGGQM-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 88.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.21
LogP ≤ 5	14.44
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-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine?

The IUPAC name of 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine (CID 101382006) is 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine.

What is the SMILES notation for 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine?

The canonical SMILES for 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCCCCOc3cccc(OCCCCCCOc4ccc(-c5ncc(CCCCCCCC)cn5)cc4)c3)cc2)nc1.

What is the InChIKey of 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine?

The InChIKey is VLKYERDNBSGGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N4O4/c1-3-5-7-9-11-17-24-45-41-55-53(56-42-45)47-28-32-49(33-29-47)59-36-19-13-15-21-38-61-51-26-23-27-52(40-51)62-39-22-16-14-20-37-60-50-34-30-48(31-35-50)54-57-43-46(44-58-54)25-18-12-10-8-6-4-2/h23,26-35,40-44H,3-22,24-25,36-39H2,1-2H3.

What are the key properties of 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine?

5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine has a molecular weight of 843.21 g/mol, XLogP of 14.44, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine is sourced from PubChem (CID 101382006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).