[3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

C77H132N2Ni — CID 87820236

About [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

[3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (PubChem CID 87820236) has the molecular formula C77H132N2Ni and a molecular weight of 1144.61 g/mol. Its IUPAC name is [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• PubChem CID: 87820236
• Molecular Formula: C77H132N2Ni
• Molecular Weight: 1144.61 g/mol
• Exact Mass: 1142.97
• IUPAC Name: [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• SMILES: CCCCCCCC(=CC(CCCCCC)CCc1ccccc1C1=C(CCCC)C(CCCCC)=C(c2ccccc2CCC(C=C(CCCCCC)CCCCCCC)CCCCCC)[N+]1=[N-])CCCCCC.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C73H122N2.2C2H5.Ni/c1-9-17-25-31-38-46-62(44-34-27-19-11-3)60-64(48-36-29-21-13-5)56-58-66-50-40-42-53-68(66)72-70(52-24-16-8)71(55-33-23-15-7)73(75(72)74)69-54-43-41-51-67(69)59-57-65(49-37-30-22-14-6)61-63(45-35-28-20-12-4)47-39-32-26-18-10-2;2*1-2;/h40-43,50-51,53-54,60-61,64-65H,9-39,44-49,52,55-59H2,1-8H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: JGMYQEBFBKYZQY-UHFFFAOYSA-N
• XLogP: 26.86
• TPSA: 25.31 Ų
• Rotatable Bonds: 49
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.61
LogP ≤ 5	26.86
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The IUPAC name of [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (CID 87820236) is [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

What is the SMILES notation for [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The canonical SMILES for [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is CCCCCCCC(=CC(CCCCCC)CCc1ccccc1C1=C(CCCC)C(CCCCC)=C(c2ccccc2CCC(C=C(CCCCCC)CCCCCCC)CCCCCC)[N+]1=[N-])CCCCCC.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The InChIKey is JGMYQEBFBKYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H122N2.2C2H5.Ni/c1-9-17-25-31-38-46-62(44-34-27-19-11-3)60-64(48-36-29-21-13-5)56-58-66-50-40-42-53-68(66)72-70(52-24-16-8)71(55-33-23-15-7)73(75(72)74)69-54-43-41-51-67(69)59-57-65(49-37-30-22-14-6)61-63(45-35-28-20-12-4)47-39-32-26-18-10-2;2*1-2;/h40-43,50-51,53-54,60-61,64-65H,9-39,44-49,52,55-59H2,1-8H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

[3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) has a molecular weight of 1144.61 g/mol, XLogP of 26.86, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is sourced from PubChem (CID 87820236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).