[3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne)

C68H110N2Ni — CID 87819353

About [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne)

[3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne) (PubChem CID 87819353) has the molecular formula C68H110N2Ni and a molecular weight of 1014.33 g/mol. Its IUPAC name is [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne).

Molecular Properties

• Compound Name: [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne)
• PubChem CID: 87819353
• Molecular Formula: C68H110N2Ni
• Molecular Weight: 1014.33 g/mol
• Exact Mass: 1012.80
• IUPAC Name: [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne)
• SMILES: CCCCCc1cc(C2=C(CC)C(CCCC)=C(c3cc(C)c(C)c(C)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC.[C-]#CCCCCCCCCCCCC.[C-]#CCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C40H60N2.2C14H25.Ni/c1-9-14-18-21-32-27-35(28-33(22-19-15-10-2)37(32)24-20-16-11-3)39-36(13-5)38(23-17-12-4)40(42(39)41)34-25-29(6)31(8)30(7)26-34;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h25-28H,9-24H2,1-8H3;2*3,5-14H2,1H3;/q;2*-1;+2
• InChIKey: WZALWESPNBDFGB-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 25.31 Ų
• Rotatable Bonds: 38
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.33
LogP ≤ 5	22.35
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-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne)?

The IUPAC name of [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne) (CID 87819353) is [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne).

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

The canonical SMILES for [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne) is CCCCCc1cc(C2=C(CC)C(CCCC)=C(c3cc(C)c(C)c(C)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC.[C-]#CCCCCCCCCCCCC.[C-]#CCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is WZALWESPNBDFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2.2C14H25.Ni/c1-9-14-18-21-32-27-35(28-33(22-19-15-10-2)37(32)24-20-16-11-3)39-36(13-5)38(23-17-12-4)40(42(39)41)34-25-29(6)31(8)30(7)26-34;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h25-28H,9-24H2,1-8H3;2*3,5-14H2,1H3;/q;2*-1;+2.

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

[3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne) has a molecular weight of 1014.33 g/mol, XLogP of 22.35, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne) is sourced from PubChem (CID 87819353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).