[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

C66H114N2Ni — CID 87819484

About [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (PubChem CID 87819484) has the molecular formula C66H114N2Ni and a molecular weight of 994.34 g/mol. Its IUPAC name is [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

Molecular Properties

• Compound Name: [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• PubChem CID: 87819484
• Molecular Formula: C66H114N2Ni
• Molecular Weight: 994.34 g/mol
• Exact Mass: 992.83
• IUPAC Name: [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• SMILES: CCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCCCCCC.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C62H104N2.2C2H5.Ni/c1-9-17-25-30-32-37-45-59-60(46-38-33-31-26-18-10-2)62(64(63)61(59)55-47-51(39-22-14-6)57(43-24-16-8)52(48-55)40-23-15-7)56-49-53(41-34-27-19-11-3)58(44-36-29-21-13-5)54(50-56)42-35-28-20-12-4;2*1-2;/h47-50H,9-46H2,1-8H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: FTQJLBOKPCJDQS-UHFFFAOYSA-N
• XLogP: 22.43
• TPSA: 25.31 Ų
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.34
LogP ≤ 5	22.43
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The IUPAC name of [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (CID 87819484) is [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

What is the SMILES notation for [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The canonical SMILES for [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is CCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCCCCCC.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The InChIKey is FTQJLBOKPCJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104N2.2C2H5.Ni/c1-9-17-25-30-32-37-45-59-60(46-38-33-31-26-18-10-2)62(64(63)61(59)55-47-51(39-22-14-6)57(43-24-16-8)52(48-55)40-23-15-7)56-49-53(41-34-27-19-11-3)58(44-36-29-21-13-5)54(50-56)42-35-28-20-12-4;2*1-2;/h47-50H,9-46H2,1-8H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) has a molecular weight of 994.34 g/mol, XLogP of 22.43, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is sourced from PubChem (CID 87819484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).