[3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)

C54H80N2Ni — CID 87816983

About [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)

[3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne) (PubChem CID 87816983) has the molecular formula C54H80N2Ni and a molecular weight of 815.94 g/mol. Its IUPAC name is [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne).

Molecular Properties

• Compound Name: [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)
• PubChem CID: 87816983
• Molecular Formula: C54H80N2Ni
• Molecular Weight: 815.94 g/mol
• Exact Mass: 814.57
• IUPAC Name: [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)
• SMILES: CCC=CC1=C(c2cc(CCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCC)c2)=C1CCCCCCCC.[C-]#CC.[C-]#CC.[Ni+2]
• InChI: InChI=1S/C48H74N2.2C3H3.Ni/c1-7-13-19-22-23-26-32-46-45(31-18-12-6)47(43-35-39(27-16-10-4)33-41(37-43)29-24-20-14-8-2)50(49)48(46)44-36-40(28-17-11-5)34-42(38-44)30-25-21-15-9-3;2*1-3-2;/h18,31,33-38H,7-17,19-30,32H2,1-6H3;2*1H3;/q;2*-1;+2
• InChIKey: KRWQEAVVVAMWEC-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 25.31 Ų
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.94
LogP ≤ 5	16.69
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 [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)?

The IUPAC name of [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne) (CID 87816983) is [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne).

What is the SMILES notation for [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)?

The canonical SMILES for [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne) is CCC=CC1=C(c2cc(CCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCCC)c2)=C1CCCCCCCC.[C-]#CC.[C-]#CC.[Ni+2].

What is the InChIKey of [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)?

The InChIKey is KRWQEAVVVAMWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2.2C3H3.Ni/c1-7-13-19-22-23-26-32-46-45(31-18-12-6)47(43-35-39(27-16-10-4)33-41(37-43)29-24-20-14-8-2)50(49)48(46)44-36-40(28-17-11-5)34-42(38-44)30-25-21-15-9-3;2*1-3-2;/h18,31,33-38H,7-17,19-30,32H2,1-6H3;2*1H3;/q;2*-1;+2.

What are the key properties of [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)?

[3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne) has a molecular weight of 815.94 g/mol, XLogP of 16.69, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne) is sourced from PubChem (CID 87816983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).