[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)

C47H72N2Ni — CID 87821185

About [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)

[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) (PubChem CID 87821185) has the molecular formula C47H72N2Ni and a molecular weight of 723.80 g/mol. Its IUPAC name is [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+).

Molecular Properties

• Compound Name: [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
• PubChem CID: 87821185
• Molecular Formula: C47H72N2Ni
• Molecular Weight: 723.80 g/mol
• Exact Mass: 722.50
• IUPAC Name: [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
• SMILES: CCC#CC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2]
• InChI: InChI=1S/C35H46N2.2C6H13.Ni/c1-5-9-13-15-22-33-32(21-12-8-4)34(30-25-23-28(24-26-30)18-14-10-6-2)37(36)35(33)31-20-16-19-29(27-31)17-11-7-3;2*1-3-5-6-4-2;/h16,19-20,23-27H,5-11,13-15,17-18,22H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2
• InChIKey: CRGPWEZYQWKTJS-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 25.31 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.80
LogP ≤ 5	15.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?

The IUPAC name of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) (CID 87821185) is [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+).

What is the SMILES notation for [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?

The canonical SMILES for [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) is CCC#CC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2].

What is the InChIKey of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?

The InChIKey is CRGPWEZYQWKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2.2C6H13.Ni/c1-5-9-13-15-22-33-32(21-12-8-4)34(30-25-23-28(24-26-30)18-14-10-6-2)37(36)35(33)31-20-16-19-29(27-31)17-11-7-3;2*1-3-5-6-4-2;/h16,19-20,23-27H,5-11,13-15,17-18,22H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2.

What are the key properties of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?

[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) has a molecular weight of 723.80 g/mol, XLogP of 15.11, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) is sourced from PubChem (CID 87821185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).