1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene

C51H72O4 — CID 177395046

About 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene

1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene (PubChem CID 177395046) has the molecular formula C51H72O4 and a molecular weight of 749.13 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene
• PubChem CID: 177395046
• Molecular Formula: C51H72O4
• Molecular Weight: 749.13 g/mol
• Exact Mass: 748.54
• IUPAC Name: 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene
• SMILES: CC(C)(C)c1cc(OCc2ccc(OCCCCCCCCCOc3ccc(COc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C51H72O4/c1-48(2,3)40-30-41(49(4,5)6)33-46(32-40)54-36-38-20-24-44(25-21-38)52-28-18-16-14-13-15-17-19-29-53-45-26-22-39(23-27-45)37-55-47-34-42(50(7,8)9)31-43(35-47)51(10,11)12/h20-27,30-35H,13-19,28-29,36-37H2,1-12H3
• InChIKey: JXVANYAGANCVKO-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.13
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene?

The IUPAC name of 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene (CID 177395046) is 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene.

What is the SMILES notation for 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene?

The canonical SMILES for 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene is CC(C)(C)c1cc(OCc2ccc(OCCCCCCCCCOc3ccc(COc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene?

The InChIKey is JXVANYAGANCVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72O4/c1-48(2,3)40-30-41(49(4,5)6)33-46(32-40)54-36-38-20-24-44(25-21-38)52-28-18-16-14-13-15-17-19-29-53-45-26-22-39(23-27-45)37-55-47-34-42(50(7,8)9)31-43(35-47)51(10,11)12/h20-27,30-35H,13-19,28-29,36-37H2,1-12H3.

What are the key properties of 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene?

1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene has a molecular weight of 749.13 g/mol, XLogP of 14.22, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene is sourced from PubChem (CID 177395046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).