2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile

C72H89N3O12 — CID 10630143

About 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile

2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile (PubChem CID 10630143) has the molecular formula C72H89N3O12 and a molecular weight of 1188.51 g/mol. Its IUPAC name is 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile
• PubChem CID: 10630143
• Molecular Formula: C72H89N3O12
• Molecular Weight: 1188.51 g/mol
• Exact Mass: 1187.64
• IUPAC Name: 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile
• SMILES: CCCCCCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC#N)cc5OCCCCCC)cc4OCC#N)cc3OCCCCCC)cc2OCC#N)c(OC)cc1C
• InChI: InChI=1S/C72H89N3O12/c1-11-14-17-20-28-82-63-41-52(64(77-6)34-50(63)4)36-59-44-67(80-9)55(48-71(59)86-32-26-74)38-58-43-66(79-8)54(47-70(58)84-30-22-19-16-13-3)39-60-45-68(81-10)56(49-72(60)87-33-27-75)37-57-42-65(78-7)53(46-69(57)83-29-21-18-15-12-2)35-51-40-61(76-5)23-24-62(51)85-31-25-73/h23-24,34,40-49H,11-22,28-33,35-39H2,1-10H3
• InChIKey: XGHLHFJFRKQQOY-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 182.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.51
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile?

The IUPAC name of 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile (CID 10630143) is 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile is CCCCCCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC#N)cc5OCCCCCC)cc4OCC#N)cc3OCCCCCC)cc2OCC#N)c(OC)cc1C.

What is the InChIKey of 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile?

The InChIKey is XGHLHFJFRKQQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H89N3O12/c1-11-14-17-20-28-82-63-41-52(64(77-6)34-50(63)4)36-59-44-67(80-9)55(48-71(59)86-32-26-74)38-58-43-66(79-8)54(47-70(58)84-30-22-19-16-13-3)39-60-45-68(81-10)56(49-72(60)87-33-27-75)37-57-42-65(78-7)53(46-69(57)83-29-21-18-15-12-2)35-51-40-61(76-5)23-24-62(51)85-31-25-73/h23-24,34,40-49H,11-22,28-33,35-39H2,1-10H3.

What are the key properties of 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile?

2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile has a molecular weight of 1188.51 g/mol, XLogP of 15.59, 40 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 10630143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).