5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine

C75H126N2 — CID 87875951

About 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine

5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine (PubChem CID 87875951) has the molecular formula C75H126N2 and a molecular weight of 1055.85 g/mol. Its IUPAC name is 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine.

Molecular Properties

• Compound Name: 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
• PubChem CID: 87875951
• Molecular Formula: C75H126N2
• Molecular Weight: 1055.85 g/mol
• Exact Mass: 1054.99
• IUPAC Name: 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCC#CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H126N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-62-70-64-58-60-67-72(70)76-74(66-12-8-4)75(69-55-11-7-3)77-73-68-61-59-65-71(73)63-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h58-61,64-65,67-68H,5-50,55-57,62-63,66,69H2,1-4H3/b76-74+,77-75+
• InChIKey: QBKDXONQAYIKIH-VDBKBLHISA-N
• XLogP: 25.60
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 54
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.85
LogP ≤ 5	25.60
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine?

The IUPAC name of 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine (CID 87875951) is 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine.

What is the SMILES notation for 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine?

The canonical SMILES for 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCC#CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine?

The InChIKey is QBKDXONQAYIKIH-VDBKBLHISA-N. The full InChI is InChI=1S/C75H126N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-62-70-64-58-60-67-72(70)76-74(66-12-8-4)75(69-55-11-7-3)77-73-68-61-59-65-71(73)63-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h58-61,64-65,67-68H,5-50,55-57,62-63,66,69H2,1-4H3/b76-74+,77-75+.

What are the key properties of 5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine?

5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine has a molecular weight of 1055.85 g/mol, XLogP of 25.60, 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-hexacos-3-ynylphenyl)undecane-5,6-diimine is sourced from PubChem (CID 87875951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).