[3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)

C94H166N2Ni — CID 87821280

About [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)

[3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) (PubChem CID 87821280) has the molecular formula C94H166N2Ni and a molecular weight of 1383.07 g/mol. Its IUPAC name is [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane).

Molecular Properties

• Compound Name: [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
• PubChem CID: 87821280
• Molecular Formula: C94H166N2Ni
• Molecular Weight: 1383.07 g/mol
• Exact Mass: 1381.24
• IUPAC Name: [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C48H72N2.2C23H47.Ni/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-44-37-47(45-33-38(2)42(6)39(3)34-45)50(49)48(44)46-35-40(4)43(7)41(5)36-46;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h33-37H,8-30H2,1-7H3;2*1,3-23H2,2H3;/q;2*-1;+2
• InChIKey: TWWTWDLQIAEXPB-UHFFFAOYSA-N
• XLogP: 33.40
• TPSA: 25.31 Ų
• Rotatable Bonds: 64
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1383.07
LogP ≤ 5	33.40
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-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)?

The IUPAC name of [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) (CID 87821280) is [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane).

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

The canonical SMILES for [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) is CCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is TWWTWDLQIAEXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N2.2C23H47.Ni/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-44-37-47(45-33-38(2)42(6)39(3)34-45)50(49)48(44)46-35-40(4)43(7)41(5)36-46;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h33-37H,8-30H2,1-7H3;2*1,3-23H2,2H3;/q;2*-1;+2.

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

[3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) has a molecular weight of 1383.07 g/mol, XLogP of 33.40, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) is sourced from PubChem (CID 87821280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).