1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene

C70H118N2 — CID 87960031

About 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene

1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene (PubChem CID 87960031) has the molecular formula C70H118N2 and a molecular weight of 987.73 g/mol. Its IUPAC name is 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene.

Molecular Properties

• Compound Name: 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
• PubChem CID: 87960031
• Molecular Formula: C70H118N2
• Molecular Weight: 987.73 g/mol
• Exact Mass: 986.93
• IUPAC Name: 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(C=C=[N+]=[N-])=C(c1ccc(CCCCCCCCCCCCCCCC)cc1)c1cccc(CCCCCCCC)c1
• InChI: InChI=1S/C70H118N2/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-48-51-56-67(62-63-72-71)70(69-57-52-55-66(64-69)54-50-46-15-12-9-6-3)68-60-58-65(59-61-68)53-49-47-44-42-40-38-23-21-19-17-14-11-8-5-2/h51-52,55-62,64H,4-50,53-54H2,1-3H3
• InChIKey: OZDFVCVAOHYATH-UHFFFAOYSA-N
• XLogP: 23.98
• TPSA: 36.40 Ų
• Rotatable Bonds: 53
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.73
LogP ≤ 5	23.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene?

The IUPAC name of 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene (CID 87960031) is 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene.

What is the SMILES notation for 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene?

The canonical SMILES for 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(C=C=[N+]=[N-])=C(c1ccc(CCCCCCCCCCCCCCCC)cc1)c1cccc(CCCCCCCC)c1.

What is the InChIKey of 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene?

The InChIKey is OZDFVCVAOHYATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H118N2/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-48-51-56-67(62-63-72-71)70(69-57-52-55-66(64-69)54-50-46-15-12-9-6-3)68-60-58-65(59-61-68)53-49-47-44-42-40-38-23-21-19-17-14-11-8-5-2/h51-52,55-62,64H,4-50,53-54H2,1-3H3.

What are the key properties of 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene?

1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene has a molecular weight of 987.73 g/mol, XLogP of 23.98, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene is sourced from PubChem (CID 87960031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).