[4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)

C85H150N2Ni — CID 87818983

About [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)

[4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) (PubChem CID 87818983) has the molecular formula C85H150N2Ni and a molecular weight of 1258.84 g/mol. Its IUPAC name is [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+).

Molecular Properties

• Compound Name: [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
• PubChem CID: 87818983
• Molecular Formula: C85H150N2Ni
• Molecular Weight: 1258.84 g/mol
• Exact Mass: 1257.12
• IUPAC Name: [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc2)=C1CCCC.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
• InChI: InChI=1S/C71H120N2.2C7H15.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55-69-68(54-12-8-4)70(73(72)71(69)67-60-56-64(57-61-67)52-11-7-3)66-62-58-65(59-63-66)53-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;2*1-3-5-7-6-4-2;/h51,55-63H,5-50,52-54H2,1-4H3;2*1,3-7H2,2H3;/q;2*-1;+2
• InChIKey: ZEYYQUAXRIEIOO-UHFFFAOYSA-N
• XLogP: 30.49
• TPSA: 25.31 Ų
• Rotatable Bonds: 60
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.84
LogP ≤ 5	30.49
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 [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?

The IUPAC name of [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) (CID 87818983) is [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+).

What is the SMILES notation for [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?

The canonical SMILES for [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCCCCCCCCCCCCCCCCC)cc2)=C1CCCC.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2].

What is the InChIKey of [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?

The InChIKey is ZEYYQUAXRIEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H120N2.2C7H15.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55-69-68(54-12-8-4)70(73(72)71(69)67-60-56-64(57-61-67)52-11-7-3)66-62-58-65(59-63-66)53-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;2*1-3-5-7-6-4-2;/h51,55-63H,5-50,52-54H2,1-4H3;2*1,3-7H2,2H3;/q;2*-1;+2.

What are the key properties of [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)?

[4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) has a molecular weight of 1258.84 g/mol, XLogP of 30.49, 60 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+) is sourced from PubChem (CID 87818983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).