[3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)

C77H132N2Ni — CID 87822927

About [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)

[3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) (PubChem CID 87822927) has the molecular formula C77H132N2Ni and a molecular weight of 1144.61 g/mol. Its IUPAC name is [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane).

Molecular Properties

• Compound Name: [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
• PubChem CID: 87822927
• Molecular Formula: C77H132N2Ni
• Molecular Weight: 1144.61 g/mol
• Exact Mass: 1142.97
• IUPAC Name: [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
• SMILES: CCCCCCC#CC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C49H74N2.2C14H29.Ni/c1-9-14-19-23-24-28-33-47-46(31-18-13-5)49(51(50)48(47)43-34-38(6)40(8)39(7)35-43)44-36-41(29-25-20-15-10-2)45(32-27-22-17-12-4)42(37-44)30-26-21-16-11-3;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h34-37H,9-27,29-32H2,1-8H3;2*1,3-14H2,2H3;/q;2*-1;+2
• InChIKey: ZUUCSZSOXPGHQV-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 25.31 Ų
• Rotatable Bonds: 46
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.61
LogP ≤ 5	26.36
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-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?

The IUPAC name of [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) (CID 87822927) is [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane).

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

The canonical SMILES for [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) is CCCCCCC#CC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is ZUUCSZSOXPGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N2.2C14H29.Ni/c1-9-14-19-23-24-28-33-47-46(31-18-13-5)49(51(50)48(47)43-34-38(6)40(8)39(7)35-43)44-36-41(29-25-20-15-10-2)45(32-27-22-17-12-4)42(37-44)30-26-21-16-11-3;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h34-37H,9-27,29-32H2,1-8H3;2*1,3-14H2,2H3;/q;2*-1;+2.

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

[3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) has a molecular weight of 1144.61 g/mol, XLogP of 26.36, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) is sourced from PubChem (CID 87822927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).