1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)

C94H170N2Ni — CID 87959693

About 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)

1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane) (PubChem CID 87959693) has the molecular formula C94H170N2Ni and a molecular weight of 1387.10 g/mol. Its IUPAC name is 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane).

Molecular Properties

• Compound Name: 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
• PubChem CID: 87959693
• Molecular Formula: C94H170N2Ni
• Molecular Weight: 1387.10 g/mol
• Exact Mass: 1385.27
• IUPAC Name: 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
• SMILES: CCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCC)cc(C(=CC(=C=[N+]=[N-])CCCCCCCC)c2cc(CCCC)cc(CCCC)c2)c1.[CH2-]CCCCCCCCCC.[CH2-]CCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C72H124N2.2C11H23.Ni/c1-6-11-16-19-22-24-26-28-30-32-34-36-38-40-42-44-47-49-54-67-58-68(55-50-48-45-43-41-39-37-35-33-31-29-27-25-23-20-17-12-7-2)62-71(61-67)72(63-69(64-74-73)56-51-46-21-18-13-8-3)70-59-65(52-14-9-4)57-66(60-70)53-15-10-5;2*1-3-5-7-9-11-10-8-6-4-2;/h57-63H,6-56H2,1-5H3;2*1,3-11H2,2H3;/q;2*-1;+2
• InChIKey: USUDGIRNUDEAPM-UHFFFAOYSA-N
• XLogP: 33.25
• TPSA: 36.40 Ų
• Rotatable Bonds: 70
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.10
LogP ≤ 5	33.25
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)?

The IUPAC name of 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane) (CID 87959693) is 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane).

What is the SMILES notation for 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)?

The canonical SMILES for 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane) is CCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCC)cc(C(=CC(=C=[N+]=[N-])CCCCCCCC)c2cc(CCCC)cc(CCCC)c2)c1.[CH2-]CCCCCCCCCC.[CH2-]CCCCCCCCCC.[Ni+2].

What is the InChIKey of 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)?

The InChIKey is USUDGIRNUDEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H124N2.2C11H23.Ni/c1-6-11-16-19-22-24-26-28-30-32-34-36-38-40-42-44-47-49-54-67-58-68(55-50-48-45-43-41-39-37-35-33-31-29-27-25-23-20-17-12-7-2)62-71(61-67)72(63-69(64-74-73)56-51-46-21-18-13-8-3)70-59-65(52-14-9-4)57-66(60-70)53-15-10-5;2*1-3-5-7-9-11-10-8-6-4-2;/h57-63H,6-56H2,1-5H3;2*1,3-11H2,2H3;/q;2*-1;+2.

What are the key properties of 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)?

1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane) has a molecular weight of 1387.10 g/mol, XLogP of 33.25, 70 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane) is sourced from PubChem (CID 87959693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).