5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine

C72H122N2 — CID 87911150

About 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine

5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine (PubChem CID 87911150) has the molecular formula C72H122N2 and a molecular weight of 1015.78 g/mol. Its IUPAC name is 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine.

Molecular Properties

• Compound Name: 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
• PubChem CID: 87911150
• Molecular Formula: C72H122N2
• Molecular Weight: 1015.78 g/mol
• Exact Mass: 1014.96
• IUPAC Name: 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
• SMILES: CCCCCCCCCC=CCCCc1ccccc1/N=C(C=CCCCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCC
• InChI: InChI=1S/C72H122N2/c1-5-9-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-51-54-66-72(74-70-65-58-56-62-68(70)60-53-50-47-44-41-27-24-21-18-15-11-7-3)71(63-12-8-4)73-69-64-57-55-61-67(69)59-52-49-46-43-40-26-23-20-17-14-10-6-2/h43-44,46-47,54-58,61-62,64-66H,5-42,45,48-53,59-60,63H2,1-4H3/b46-43?,47-44?,66-54?,73-71+,74-72+
• InChIKey: OUBWMLITIOBUAN-TXZGQJJWSA-N
• XLogP: 25.31
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 54
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.78
LogP ≤ 5	25.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine?

The IUPAC name of 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine (CID 87911150) is 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine.

What is the SMILES notation for 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine?

The canonical SMILES for 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine is CCCCCCCCCC=CCCCc1ccccc1/N=C(C=CCCCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCC.

What is the InChIKey of 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine?

The InChIKey is OUBWMLITIOBUAN-TXZGQJJWSA-N. The full InChI is InChI=1S/C72H122N2/c1-5-9-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-51-54-66-72(74-70-65-58-56-62-68(70)60-53-50-47-44-41-27-24-21-18-15-11-7-3)71(63-12-8-4)73-69-64-57-55-61-67(69)59-52-49-46-43-40-26-23-20-17-14-10-6-2/h43-44,46-47,54-58,61-62,64-66H,5-42,45,48-53,59-60,63H2,1-4H3/b46-43?,47-44?,66-54?,73-71+,74-72+.

What are the key properties of 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine?

5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine has a molecular weight of 1015.78 g/mol, XLogP of 25.31, 54 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine is sourced from PubChem (CID 87911150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).