[3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)

C71H124N2Ni — CID 87822693

About [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)

[3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+) (PubChem CID 87822693) has the molecular formula C71H124N2Ni and a molecular weight of 1064.48 g/mol. Its IUPAC name is [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
• PubChem CID: 87822693
• Molecular Formula: C71H124N2Ni
• Molecular Weight: 1064.48 g/mol
• Exact Mass: 1062.91
• IUPAC Name: [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
• SMILES: CCCCCC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C31H42N2.2C20H41.Ni/c1-9-11-13-15-29-28(14-12-10-2)30(26-16-20(3)24(7)21(4)17-26)33(32)31(29)27-18-22(5)25(8)23(6)19-27;2*1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;/h16-19H,9-15H2,1-8H3;2*1,3-20H2,2H3;/q;2*-1;+2
• InChIKey: LMTWAFNZDYWQJL-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 25.31 Ų
• Rotatable Bonds: 43
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.48
LogP ≤ 5	25.20
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 [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)?

The IUPAC name of [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+) (CID 87822693) is [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+).

What is the SMILES notation for [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)?

The canonical SMILES for [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+) is CCCCCC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)?

The InChIKey is LMTWAFNZDYWQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2.2C20H41.Ni/c1-9-11-13-15-29-28(14-12-10-2)30(26-16-20(3)24(7)21(4)17-26)33(32)31(29)27-18-22(5)25(8)23(6)19-27;2*1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;/h16-19H,9-15H2,1-8H3;2*1,3-20H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)?

[3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+) has a molecular weight of 1064.48 g/mol, XLogP of 25.20, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-pentyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+) is sourced from PubChem (CID 87822693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).