[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)

C69H120N2Ni — CID 87817827

About [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)

[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) (PubChem CID 87817827) has the molecular formula C69H120N2Ni and a molecular weight of 1036.43 g/mol. Its IUPAC name is [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane).

Molecular Properties

• Compound Name: [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
• PubChem CID: 87817827
• Molecular Formula: C69H120N2Ni
• Molecular Weight: 1036.43 g/mol
• Exact Mass: 1034.88
• IUPAC Name: [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
• SMILES: CCCCCCC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1C.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C41H62N2.2C14H29.Ni/c1-7-12-17-20-25-39-32(6)40(37-28-33(21-15-10-4)26-35(29-37)23-18-13-8-2)43(42)41(39)38-30-34(22-16-11-5)27-36(31-38)24-19-14-9-3;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h26-31H,7-25H2,1-6H3;2*1,3-14H2,2H3;/q;2*-1;+2
• InChIKey: UZXVSGSUHHCKFM-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 25.31 Ų
• Rotatable Bonds: 43
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.43
LogP ≤ 5	24.04
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 [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?

The IUPAC name of [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) (CID 87817827) is [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane).

What is the SMILES notation for [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?

The canonical SMILES for [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) is CCCCCCC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1C.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?

The InChIKey is UZXVSGSUHHCKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2C14H29.Ni/c1-7-12-17-20-25-39-32(6)40(37-28-33(21-15-10-4)26-35(29-37)23-18-13-8-2)43(42)41(39)38-30-34(22-16-11-5)27-36(31-38)24-19-14-9-3;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h26-31H,7-25H2,1-6H3;2*1,3-14H2,2H3;/q;2*-1;+2.

What are the key properties of [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?

[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) has a molecular weight of 1036.43 g/mol, XLogP of 24.04, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) is sourced from PubChem (CID 87817827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).