1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene

C84H140N2 — CID 87959078

About 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene

1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene (PubChem CID 87959078) has the molecular formula C84H140N2 and a molecular weight of 1178.06 g/mol. Its IUPAC name is 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene.

Molecular Properties

• Compound Name: 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
• PubChem CID: 87959078
• Molecular Formula: C84H140N2
• Molecular Weight: 1178.06 g/mol
• Exact Mass: 1177.10
• IUPAC Name: 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC#Cc1cc(C#CCCCCCCCCCCCCCCCCCCCCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2cc(CCCC)cc(CCCC)c2)c1
• InChI: InChI=1S/C84H140N2/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-65-78-70-79(66-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-14-8-2)74-82(73-78)84(83(68-18-12-6)80(75-86-85)67-17-11-5)81-71-76(63-15-9-3)69-77(72-81)64-16-10-4/h69-74H,7-60,63-64,67-68H2,1-6H3
• InChIKey: IOMCSARJSFHARM-UHFFFAOYSA-N
• XLogP: 28.07
• TPSA: 36.40 Ų
• Rotatable Bonds: 59
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.06
LogP ≤ 5	28.07
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-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene?

The IUPAC name of 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene (CID 87959078) is 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene.

What is the SMILES notation for 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene?

The canonical SMILES for 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene is CCCCCCCCCCCCCCCCCCCCCCCCC#Cc1cc(C#CCCCCCCCCCCCCCCCCCCCCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2cc(CCCC)cc(CCCC)c2)c1.

What is the InChIKey of 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene?

The InChIKey is IOMCSARJSFHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H140N2/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-65-78-70-79(66-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-14-8-2)74-82(73-78)84(83(68-18-12-6)80(75-86-85)67-17-11-5)81-71-76(63-15-9-3)69-77(72-81)64-16-10-4/h69-74H,7-60,63-64,67-68H2,1-6H3.

What are the key properties of 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene?

1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene has a molecular weight of 1178.06 g/mol, XLogP of 28.07, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene is sourced from PubChem (CID 87959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).