ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C42H66N2Ni — CID 87821147

About ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821147) has the molecular formula C42H66N2Ni and a molecular weight of 657.70 g/mol. Its IUPAC name is ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821147
• Molecular Formula: C42H66N2Ni
• Molecular Weight: 657.70 g/mol
• Exact Mass: 656.46
• IUPAC Name: ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C38H56N2.2C2H5.Ni/c1-4-7-10-12-14-16-19-23-33-25-21-28-35(30-33)38-36(26-17-9-6-3)31-37(40(38)39)34-27-20-24-32(29-34)22-18-15-13-11-8-5-2;2*1-2;/h20-21,24-25,27-31H,4-19,22-23,26H2,1-3H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: JUVDXJZCDHHQGM-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.31 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	13.94
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 ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87821147) is ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCc1cccc(C2=C(CCCCC)C=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is JUVDXJZCDHHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2.2C2H5.Ni/c1-4-7-10-12-14-16-19-23-33-25-21-28-35(30-33)38-36(26-17-9-6-3)31-37(40(38)39)34-27-20-24-32(29-34)22-18-15-13-11-8-5-2;2*1-2;/h20-21,24-25,27-31H,4-19,22-23,26H2,1-3H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?

ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 657.70 g/mol, XLogP of 13.94, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).