1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine

C73H126N2 — CID 87911177

About 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine

1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine (PubChem CID 87911177) has the molecular formula C73H126N2 and a molecular weight of 1031.82 g/mol. Its IUPAC name is 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine.

Molecular Properties

• Compound Name: 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
• PubChem CID: 87911177
• Molecular Formula: C73H126N2
• Molecular Weight: 1031.82 g/mol
• Exact Mass: 1030.99
• IUPAC Name: 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C/C(CCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H126N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-55-61-69-63-57-59-66-72(69)74-68-71(65-54-9-6-3)75-73-67-60-58-64-70(73)62-56-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50-53,57-60,63-64,66-68H,4-49,54-56,61-62,65H2,1-3H3/b52-50?,53-51?,74-68+,75-71+
• InChIKey: CLRDWRVGRWPOMF-WHINRYLTSA-N
• XLogP: 25.92
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 57
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.82
LogP ≤ 5	25.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine?

The IUPAC name of 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine (CID 87911177) is 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine.

What is the SMILES notation for 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine?

The canonical SMILES for 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine is CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C/C(CCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine?

The InChIKey is CLRDWRVGRWPOMF-WHINRYLTSA-N. The full InChI is InChI=1S/C73H126N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-55-61-69-63-57-59-66-72(69)74-68-71(65-54-9-6-3)75-73-67-60-58-64-70(73)62-56-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50-53,57-60,63-64,66-68H,4-49,54-56,61-62,65H2,1-3H3/b52-50?,53-51?,74-68+,75-71+.

What are the key properties of 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine?

1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine has a molecular weight of 1031.82 g/mol, XLogP of 25.92, 57 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine is sourced from PubChem (CID 87911177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).