bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate

C92H94Br2N2O15 — CID 101431049

About bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate

bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate (PubChem CID 101431049) has the molecular formula C92H94Br2N2O15 and a molecular weight of 1627.57 g/mol. Its IUPAC name is bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
• PubChem CID: 101431049
• Molecular Formula: C92H94Br2N2O15
• Molecular Weight: 1627.57 g/mol
• Exact Mass: 1624.50
• IUPAC Name: bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
• SMILES: N#Cc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)c4cc(OC(=O)c5ccc(OCCCCCCCCCCOC(=O)c6cc(Br)cc(Br)c6)cc5)cc(C(=O)OCCCCCCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C92H94Br2N2O15/c93-79-60-78(61-80(94)64-79)89(99)108-58-24-18-12-6-3-9-15-21-55-105-83-47-41-75(42-48-83)92(102)111-86-62-76(87(97)106-56-22-16-10-4-1-7-13-19-53-103-81-43-37-73(38-44-81)90(100)109-84-49-33-71(34-50-84)69-29-25-67(65-95)26-30-69)59-77(63-86)88(98)107-57-23-17-11-5-2-8-14-20-54-104-82-45-39-74(40-46-82)91(101)110-85-51-35-72(36-52-85)70-31-27-68(66-96)28-32-70/h25-52,59-64H,1-24,53-58H2
• InChIKey: HBFGYQCOBVMGLL-UHFFFAOYSA-N
• XLogP: 23.02
• TPSA: 233.07 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.57
LogP ≤ 5	23.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate?

The IUPAC name of bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate (CID 101431049) is bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate.

What is the SMILES notation for bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate?

The canonical SMILES for bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate is N#Cc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)c4cc(OC(=O)c5ccc(OCCCCCCCCCCOC(=O)c6cc(Br)cc(Br)c6)cc5)cc(C(=O)OCCCCCCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C#N)cc7)cc6)cc5)c4)cc3)cc2)cc1.

What is the InChIKey of bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate?

The InChIKey is HBFGYQCOBVMGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H94Br2N2O15/c93-79-60-78(61-80(94)64-79)89(99)108-58-24-18-12-6-3-9-15-21-55-105-83-47-41-75(42-48-83)92(102)111-86-62-76(87(97)106-56-22-16-10-4-1-7-13-19-53-103-81-43-37-73(38-44-81)90(100)109-84-49-33-71(34-50-84)69-29-25-67(65-95)26-30-69)59-77(63-86)88(98)107-57-23-17-11-5-2-8-14-20-54-104-82-45-39-74(40-46-82)91(101)110-85-51-35-72(36-52-85)70-31-27-68(66-96)28-32-70/h25-52,59-64H,1-24,53-58H2.

What are the key properties of bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate?

bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 1627.57 g/mol, XLogP of 23.02, 47 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 101431049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).