5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile

C52H49N3O4 — CID 161103659

About 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile

5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile (PubChem CID 161103659) has the molecular formula C52H49N3O4 and a molecular weight of 779.98 g/mol. Its IUPAC name is 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
• PubChem CID: 161103659
• Molecular Formula: C52H49N3O4
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.37
• IUPAC Name: 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(OCCCCCCOc4ccc(C(C)(C)c5ccc(Oc6ccc(C)c(C#N)c6)cc5)cc4)cc3)cc2)cc1[N+]#[C-]
• InChI: InChI=1S/C52H49N3O4/c1-37-12-21-47(34-38(37)36-53)58-45-26-17-41(18-27-45)51(2,3)39-13-22-43(23-14-39)56-32-10-8-9-11-33-57-44-24-15-40(16-25-44)52(4,5)42-19-28-46(29-20-42)59-48-30-31-49(54-6)50(35-48)55-7/h12-31,34-35H,8-11,32-33H2,1-5H3
• InChIKey: UITNTXQYCMXOPT-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 69.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile?

The IUPAC name of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile (CID 161103659) is 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile.

What is the SMILES notation for 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile?

The canonical SMILES for 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile is [C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(OCCCCCCOc4ccc(C(C)(C)c5ccc(Oc6ccc(C)c(C#N)c6)cc5)cc4)cc3)cc2)cc1[N+]#[C-].

What is the InChIKey of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile?

The InChIKey is UITNTXQYCMXOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O4/c1-37-12-21-47(34-38(37)36-53)58-45-26-17-41(18-27-45)51(2,3)39-13-22-43(23-14-39)56-32-10-8-9-11-33-57-44-24-15-40(16-25-44)52(4,5)42-19-28-46(29-20-42)59-48-30-31-49(54-6)50(35-48)55-7/h12-31,34-35H,8-11,32-33H2,1-5H3.

What are the key properties of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile?

5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile has a molecular weight of 779.98 g/mol, XLogP of 14.22, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile is sourced from PubChem (CID 161103659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).